WO1994006123A1

WO1994006123A1 - Material symmetry breaking for reversible energy storage

Info

Publication number: WO1994006123A1
Application number: PCT/US1993/008176
Authority: WO
Inventors: Keith H. Johnson
Original assignee: Arthur D. Little, Inc.
Priority date: 1992-08-28
Filing date: 1993-08-30
Publication date: 1994-03-17

Abstract

An energy storage system and process and apparatus for its utilization in which stored energy is released in an induced symmetry break in a material lattice structure (170). An absorbable atom such as hydrogen or its isotopes is loaded into a material such as palladium or titanium or alloys thereof to a high degree to the point where an electron orbital degeneracy is induced placing the crystal in an elevated but stable potential state. This system is triggered out of the elevated stable state with the resulting release of energy in the form of heat which is captured, through a heat exchanger (178), by a heat engine (182) where it is turned into work, electricity or other energy medium.

Description

MATERIAL SYMMETRY BREAKING FOR REVERSIBLE ENERGY STORAGE

FIELD AND BACKGROUND OF THE INVENTION The many reported efforts to achieve cold fusion based upon the initial reports of the Pons and Fleishman experiments have reported the anomaly of excess heat generation without a corresponding level of neutron release that would correlate the heat energy with a nuclear fusion event. The experimenters have been unable to identify the source of this anomaly and, therefore, unable to repeat it or provide a system for harnessing it usefully.

BRIEF SUMMARY OF THE INVENTION

According to the teaching of the present invention, an energy storage and release system utilizes conditions substantially similar to those invoked for the generation of cold fusion reactions such as through deuterium loaded into a palladium lattice structure but does so in such a way that the conditions which have been discovered as critical to the achievement of cold fusion in such circumstances are utilized in an alternative energy schema. That schema entails loading the solvent lattice with a sufficient level of solute atoms that lattice sites are occupied which achieve an electron orbital degeneracy between electrons contributed by distinct nuclei. That degeneracy results in a repositioning of nucleii within the lattice to a quasi stable or stable singly degenerate state that in turn resolves the degeneracy into distinct orbital levels of a double degenerate state on energy input. This degeneracy change or symmetry break requires the application of energy as a trigger. Theory indicates that the singly degenerate state will occupy a shallow but nevertheless stable potential energy well which may be maintained alone or by the maintenance of a low holding potential. The thus stored energy may be released and the lattice triggered out of the single to a double degeneracy state by the further application of electric current with the resulting release of excess heat representing the stored energy. The lattice material is intimately connected with a heat exchanger mechanism from which the excess heat is conveyed to a heat engine which may be of any known design, from which work, electricity, radiation or other usable forms of energy may be derived.

BRIEF DESCRIPTION OF THE DRAWING These and other features of the invention are more fully described in the accompanying, solely exemplary, detailed description and accompanying drawings of which:

Fig. 1 is an exemplary energy level diagram used in practicing the invention;

Fig. 2 illustrates an exemplary material lattice with hydrogen sites shown; Figs. 3 and 4 are diagrams illustrating nuclear bonding;

Fig. 5 is a graph of a rate equation for nuclear events; Fig. 6 is an energy well diagram illustrating the energy storage and release mechanism of the invention;

Figs. 7-12 are electron orbital position contours for palladium alone and alloyed with silver and gold;

Fig. 13 is a graph of fusion rate adjusted for solubility of the copper, gold and silver alloys of palladium;

Figs. 14 and 15 represent orbital profiles of palladium with lithium;

Fig. 16 is a flow chart for the generation of a material selection process under computer control;

Fig. 17 is a generalized representation of the chemistry of material utilized in the invention; Figs. 18 and 20 represent energy storage and release apparatus according to the invention; and

Fig. 19 represents a process applicable to the apparatus of Figs. 18 and 20. DETAILED DESCRIPTION OF THE INVENTION

The present invention contemplates a system for energy storage and release operating on the principle of the establishment of a stable or quasi stable state and symmetry break to a degenerate condition. The loading of a first material into a second material is executed by the input of energy causing occupancy sites of the first material in the second material to be filled to the point where bonding overlap is created and a resulting Jahn-Teller single degeneracy produced. A symmetry break in the crystal or lattice structure of the second material induced by a trigger releases the energy difference between the single degenerate state and a double degenerate state. The material can be recycled to again store energy by raising it to the single degenerate state.

The description to follow first includes a theoretical identification of the atomic level factors at work and how they may be harnessed followed by specific implementations thereof.

COMPUTATIONAL APPROACH

I. INTRODUCTION

In most solids at room temperature, the thermally induced oscillations of the nuclei have insufficient energy to excite the electrons; that is, the phonon energies are much less than the difference between the lowest unoccupied electronic state and the highest occupied electronic state. Consequently, most calculational techniques for the electronic structure of solids neglect the motion of the nuclei. However, there are solids (generally metals) in which the highest occupied state splits into levels that have almost the same energy (i.e., are nearly degenerate). For these solids, the phonon energies can exceed the energy differences between the nearly degenerate electronic states, and nuclear oscillations can affect the electronic state. Thus, for these solids, conventional calculational techniques do not apply.

The calculational method of the present invention, the Self-Consistent-Field Xalpha Scattered-Wave (SCF-Xα-SW) technique, differs from conventional methods in that it does not consider infinite crystals and their global properties. Rather, it performs electronic wave function calculations on a small representative cluster of atoms. This cluster contains at least one atom of each element in the crystal lattice, plus (using symmetry to limit numbers) the nearest neighboring atoms in that lattice, and often next-nearest neighbors and sometimes even third-nearest neighbors.

The calculational method of the present invention considers the Coulombic interactions betwen all nuclei and all electrons within the cluster, solving for each electronic state the Schrodinger wave equation. It thus calculates the energy levels of all electrons within the cluster and, for all positions within the cluster, the electron wave function, which is the probability density function representing the likelihood of an electron occupying that position.

By combining Slater's Xalpha (Xα) density-functional theory of electron-electron exchange-correlation (J.C. Slater, Advances in Quantum Chemistry, Academic Press, New York, 1972, p.l) with Johnson's Scattered-Wave Cluster Molecular-Orbital Method of solving the Schrodinger wave equation (K.H. Johnson, J. Chem . Phys . 45, 3085, 1966; K.H. Johnson, Advances in Quantum Chemistry, Academic Press, New York, 1973, p. 143), a practical and powerful new computational technique, the Self-Consistent-Field Xalpha Scattered-Wave (SCF-Xα-SW) Cluster Molecular-Orbital method of calculating, from first quantum-mechanical principles, the electronic structures and chemical bonding of polyatomic molecules and solids was developed (J.C. Slater and K.H. Johnson, Phys . Rev. B 5, 844, 1972). The computational steps for implementing this technique, using programs written by K. H. Johnson, are described in Section IV. II. The SCF-Xα-SW Energy Eigenvalues and Orbital Electronegativity

It has been rigorously proven that the molecular-orbital energy eigenvalues calculated by the SCF-Xα-SW method are equivalent to orbital electronegativities . (K.H. Johnson, J-nt. J . Quantum Chem . IIS, 39, 1977; M.E. McHenry, R.C. O'Handley, and K. H. Johnson, Phys . Rev. B35, 3555, 1987). See Equation (0) below. Therefore, the greater the difference between the energy levels of two atoms or atomic clusters, the greater is the orbital electronegativity difference and tendency for ionic bonding. Conversely, the more equal the energy levels, the more covalent the bonding will be.

This principle can be illustrated for the case of hydrogen atom impurities dissolved in tetrahedral clusters of nickel, palladium, and platinum (7T) . Fig. 1, first published by R.P. Messmer, D.R. Salahub, K.H. Johnson, and C.Y. Yang, Chejn. Phys . Lett . 51, 84 (1977), compares the SCF- Xα-SW molecular-orbital energies (including relativistic effects) of tetrahedral nickel, palladium, and platinum clusters with and without hydrogen at the center of the tetrahedra. These clusters may be compared with the tetrahedral interstitial sites of the corresponding face- centered-cubic (fee) bulk metals, illustrated for palladium hydride in Fig. 2.

The almost perfect lining up of the hydrogen ls-orbital electronegativity with the center of the palladium d-orbital electronegativity manifold (band) in Fig. 1 indicates almost perfect covalent chemical bonding between a hydrogen atom and a surrounding palladium tetrahedral environment. In contrast, from the higher and lower positions, respectively, of the nickel and platinum ^' d-orbital electronegativity manifolds with respect to the hydrogen ls-orbital electronegativity in Fig. 1, nickel and platinum tetrahedra are respectively electropositive and electronegative with respect to atomic hydrogen. These theoretical results were originally shown (R.P. Messmer, D.R. Salahub, K.H. Johnson, and C.Y. Yang, Chem . Phys . Lett . 51, 84, 1977) to satisfactorily explain the photoelectric emission spectra and work function trends for hydrogen chemisorbed on and dissolved in nickel, palladium, and platinum.

III. orbital Electronegativity and H/D Solubility in Pd and Pd alloys

It is well known that atomic hydrogen is more soluble in palladium than in nickel or platinum (F.A. Lewis, The Palladium/Hydrogen System, Academic Press, New York, 1967) . The strength of a heternuclear chemical bond, as originally described by Pauling (L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, 1960, p.80), is the combined effect of its covalent and ionic components. It has also been established that the solubility of an impurity in a metal or alloy generally decreases with increasing electronegativity difference between solute and solvent, other factors such as atomic size factor remaining constant (W. Hume-Rothery, The Structure of Metals and Alloys , Institute of Metals, London, 1936) . Thus the attainment of nearly zero net orbital electronegativity difference between hydrogen and palladium as predicted by the SCF-Xα-SW cluster molecular-orbital calculations, thereby minimizing ionic contributions to the bonding and optimizing Pd(4d)-H(lε) covalency, is consistent with the higher solubility of hydrogen in palladium aε compared with nickel and platinum. The same principles can be utilized to explain and predict the solubility of hydrogen in palladium alloys. For example, when palladium is alloyed with silver and gold, the 4d-orbital electronegativity of the alloy is increased relative to the ls-orbital electronegativity of hydrogen, and hydrogen solubility solubility is decreased, a well known experimental fact (F.A. Lewis, The Palladium/ Hydrogen System, Academic, New York, 1967) . IV. The SCF-Xα-SW Computational Procedure

To implement the SCF-Xα-SW Cluster Molecular Orbital Method of calculating orbital electronegativities and estimating relative solubilities, the following computational steps (Modules) are used.

1. HS Module: Performs SCF-Xα computations for all atoms of the Periodic Table. Outputs Atomic energy levels and charge densities for input to Cluster Molecular Potential

Program, XMOLPOT. Solves Schrodinger's Equation (shown here in Rydberg atomic units, 1 Rydberg = 13 . 6 electron volts) :

[-vH„W]Ψ_D,J,jπ(r,θ, )=ε_{η Ψl],J,ffl}(r,θ,Φ) (l)

iteratively for the Xalpha density-functional atomic potential V_Xα (r) , where r is radial distance of an electron from the atomic nucleus, ε_nl are the atomic orbital energy eigenvalues, Ψ_{n J m}(r,θ, ) are the atomic orbital wavefunctions, r and φ are the electronic spherical angular coordinates, and n, l,m are the atomic orbital quantum numbers. From the self-consistent wavefunctions, the spherically averaged atomic charge density:

Patom

'sphex. vg. .² (2)

is computed and output as input to XMOLPOT program. 2. XMOLPOT Module: Takes atomic charge densities p_atom(r) output from the HS Program, adds them up in each atomic sphere:

for the chosen crystal/cluster structure, and solves Poisson's Equation:

v_Cou (r) =-4τ^~p_ToC (r) (4)

of electrostatics to determine the Coulomb contribution of the starting cluster molecular potential. The Xα exchange- correlation contribution:

V^ ) =-6α [ <3/8π) p_rot(r) ] -I- (5)

is added to this. Outputs starting cluster molecular potential:

v_cluεt (r) =v_Coul (r) ÷ _g^ ) (6)

in each atomic sphere and extramolecular region for input to ESRCH Module. 3. YLM3 Module: Projects symmetrized combinations of spherical harmonics:

^(θ,Φ)=^C_ylmF_Jm(θ,Φ) (7) m

from symmetry group theory for the chosen cluster point group. Outputs coefficients C_ylm of symmetrized combinations for input to ESRCH and SCF Modules. 4. ESRCH Module: Using outputs from XMOLPOT and YLM3

Programs, solves Schrodinger'S Equation BY Scattered-Wave Method for the initial energy eigenvalues of the cluster from the secular determinantal equation:

I?et{[tj^z(ε)]-¹δ_J._J.δ_iJ/-G_yi/y/i^/(ε)}=0 (8)

where t/^'(ε) is the scattering matrix of cluster atom j for partial wave of angular momentum 1 and energy ε , and G _{/ /W}/(ε) is the Green's function "propagator" of partial waves between atoms j and j ' in the cluster. Outputs cluster potential and charge densities for input to SCF Module.

5. SCF Module: Using output from ESRCH and YLM3 Programs, solves Schrodinger's Equation iteratively by the Scattered-Wave Method, utilizing again the determinantal equation (8) and employing VGEN Subroutine to compute new cluster molecular potential of the type (6) , for which Equation (8) is solved again, etc . , etc . , until self- consistency is attained. Outputs cluster molecular-orbital energy levels, charge distributions, and total energy to SUMMARY subroutine. Also outputs partial-wave coefficients of cluster molecular orbitals for input to Wavefunction Program, WAVFN.

6. SUMMARY Subroutine: Produces tabulation of cluster molecular-orbital energies, charge distributions, and total energy. The resulting energy levels t_iXa are equivalent to orbital electroegativities X , as described earlier.

Orbi tal Electronega tivi ty≡X_i ^~-z_iXα (9)

Fig. 1, discussed above, is a graphical comparison of the quantities in Equation (9) for the nickel, palladium, and platinum clusters with and without hydrogen. At this step, enough information is obtained to determine relative solubilities, as described in Section II. Information on the spatial character of the chemical bonding between solute and solvent is obtained by the following computational steps:

7. WAVFN Module: From the output of the SCF Program, computes cluster molecular wavefunctions on three-dimensional grid.

8. CONTOUR Program: From the output of WAVFN, converts numerical wavefunctions for input to a contour mapping program. V. Coupling of Electrons and Nuclear Motions: Dynamical Symmetry Breaking

The reliable prediction of new materials for hydrogen storage , such as would be used in fuel cells and new types of batteries, can benefit not only from the knowledge of electronic factors influencing hydrogen solubility, as described above, but also from the understanding of the coupling between the electrons and nuclear motions (vibrations) .

An abstract theorem due to H .A. Jahn and E. Teller in 1937 (Proc . Roy. Soc . London A161, 220, 2237) laid the foundation of the theory of symmetry-breaking static and dynamic coupling of nuclear motions to electronic structure, but has been difficult to quantify and heretofore has remained largely qualitative . In 1983, K.H. Johnson (Synth . Metals 5, 151, 1983) proposed approximate formulae for the amplitude δ of the symmetry-breaking nuclear motions, induced by the dynamic Jahn-Teller effect , not available in the original Jahn-Teller publication, namely:

b =Sd (10)

where S is the -bond overlap associated with degenerate molecular orbitals at the Fermi energy responsible for dynamic Jahn-Teller coupling and d is the bond distance . The bond overlap and distance, S and d, are determined directly from the SCF-Xα-SW calculations described above.

In the above cited 1983 paper, it was also suggested, from SCF-Xα-SW cluster molecular-orbital calculations, that spatially delocalized interstitial H-H/D-D bonding molecular orbitals around the Fermi energy (ε_F) in palladium are a precursor to superconductivity and the inverse isotope effect in PdH_x/PdD_x. The H-H/D-D molecular orbitals at and just above ε_F are weakly so-bonding along and so*-antibonding between "interstitial tubes" of opposite phase ψ₊, ψ_, as shown schematically in Figs. 3 and 4. The presence of significant H(s)/D(s) character around ε_F in PdH_x/PdD_x is confirmed by band-structure calculations (D.A. Papaconstantopoulos et al . , Phys . Rev. B 17, 141, 1978) and experimental photoelectron spectra (D.E. Eastman et al . , Phys . Rev. Lett . 27, 35, 1971). H-H/D-D so-bond overlap is enhanced by the "compression" effect of significant Pd( )- H(s)/D(s) antibonding at ε_F (Figs. 3 and 4) and increases somewhat above ε_F. Indeed Pd(d) -H(s) /D(s) antibonding atε_F substantially weakens the effect of Pd(d)-H(s) /D(s) bonding states below the Pd d-band, giving small heats of formation of PdH_x/PdD_x while promoting highly delocalized H-H/D-D so- bonding molecular orbitals at ε_F.

The orbital degeneracy and H-H/D-D so-bond overlap atε_F are precursors to the dynamic Jahn-Teller coupling of the interstitial bonding electrons to the protons/deuterons, resulting in continual symmetry-breaking dynamical inter conversion between alternate H-H/D-D so-bond deformations δ along equivalent directions of the "tubes" ^~f₊ and . shown in Figs. 3 and 4. These dynamical symmetry- breaking oscillations of the protons/deuterons are equivalent to "anharmonic optical phonons" of amplitude δ given in Equation (10) , where S is the bond overlap at ε_F. An approximate formula for the number of D-D fusions per cm₃ per second induced by the dynamic Jahn-Teller effect is (K.H. Johnson and D.P. Clougherty, Mod . Phys . Lett . B 4, 795, 1989) :

R ≡ (tισ/Mδ³d⁴) a? [-(_s/τ.) ( -2δ) J2M{ V- ²/2Mb²) ] (11)

where σ is the nuclear cross-section for D-D fusion at room temperature and V is the average tunneling barrier height. Combining formulae (10) and (11) , R can be plotted as a function of D-D bond overlap at ε_F, leading to the graph of Fig. 5. For the 20% D-D overlap characteristic of PdD- ₃ (Fig.4) , this graph gives a value of R ^~~ Ro ^~~ 10^"24 fusion per deuteron pair per second in palladium, resulting from the dynamic Jahn-Teller effect . This value is of the same order of magnitude as that determined from neutron counts in electrochemical experiments on deuterated electrodes by Jones et al . (Nature 338, 737, 1989) from neutron data.

In Fig. 6 is the schematic representation of the potential energy surface of deuterium in palladium. The shallow energy minimum at the center is associated with the singly degenerate component of the otherwise triply degenerate state at ε_F that is split off due to spin-orbit coupling by the palladium host. The magnitude of the spin- orbit splitting of the pertinent Pd(4d) level (Fig. 1) that promotes D-D bonding in palladium is approximately 0.1 electron volts or 10^"20 joules. The deeper double-well (or "rim of the Mexican hat") in Fig. 6 corresponds to the lower energy (by approximately the same order of magnitude, 10"²⁰ joule) of the remaining doubly-degenerate orbital component after spin-orbit splitting. At room temperature and in the absence of an applied electric potential to PdDx, the shallow central minimum is the preferred D-D bonding state in the palladium host. Upon the application of a small electrochemical potential to a PdDx electrode, the system is caused to roll over the smaller potential energy barrier (< 0.1 eV) separating the shallow central potential minimum from the deeper double well. (0.leV) . When this happens, the symmetry of the central shallow potential well is broken and significantly more energy is released by the system than was required electrically to overcome the shallow central potential barrier, giving the appearance of the significant energy gain. If palladium is loaded with deuterium and all the occupied interstitial sites are collectively or cooperatively participating in this phenomenon, the extreme case of 100% efficiency, then the total energy released for the system in going from the central minima to the double mimima is approximately ten kilojoules per cubic centimeter of electrode. Such energy, released as heat, could in this extreme case melt the electrode. In practice, however, the phenomenon will be much less efficient, say 1-10%, due to less than ideal deuterium loading, material imperfections, and other experimental variables. Thus the total energy release will be considerably less, typically 100-500 joules per cubic centimeter. Even at this level, efficient heat removal may be necessary.

Once the system is electrically induced to break the symmetry of the shallow central potential well to occupy the lower energy, doubly degenerate, double-well potential (Fig. 6) , then the dynamic Jahn-Teller effect will induce oscillations of the deuterium nucleii between the wells, separated by the barrier V * 10^"20joule (or around the "rim of the Mexican Hat" in Fig. 6) , causing a low level of fusion (as described above) that has nothing to do with the energy release and heat production caused by the system moving from the central minimum to the lower minima. Indeed, a "nuclear barrier" potential of V = O.leV has been used in Equation (11) to produce the graph of Fig. 6. This barrier is again due to the energy difference between the "crown" and "rim" of the Mexican hat arising from the spin-orbit splitting of the degenerate electronic states at ε_F. This electrochemically-induced symmetry-breaking energy release should occur over a time corresponding to the H/D diffusion times, during which much of "old" H/D is exchanged with "new" H/D from the electrolyte. This phenomenon correlates with the apparently high power levels (> 10 watts/sec) reported for PdD_x electrodes in some laboratories. This scenario also suggests that if the heavy water electrolyte is replaced by an ordinary water one, heat could also be generated from PdH_x electrodes, albeit at a fraction (approximately one sixth) of the power level due to the lower value of the hydrogen mass. The lower diffusion rate of hydrogen may also slow down the process, with little or no heat observed. It should be emphasized that this symmetry- breaking process of heat production does not imply a net energy gain of the total system, i.e. there is no "perpetual motion" implied here, and the system will eventually run down entropically.

The key chemical role of the palladium lattice in "containing" the H-H/D-D "interstitial lattice" suggests that the compositional and structural integrity of palladium are crucial. This may explain why extruded palladium is a less suitable electrode than cast palladium. Indeed, grain boundaries and small cracks (some induced by the rapid H-H/D- D oscillations) in palladium can be sites of hydrogen/deuterium embrittlement (i . e . metallic decohesion) , especially at high electrochemical potentials. Hydrogen or deuterium embrittlement of palladium could eventually degrade the electrode.

VI. Tetrahedral Site Occupation by Hydrogen/Deuterium in Palladium

SCF-Xα-SW clustermolecular-orbital calculations clearly show that at least partial occupation of tetrahedral sites by deuterium in palladium is necessary for symmetry-breaking- induced heat production and dyna ic-Jahn-Teller-induced condensed-matter-induced fusion, as described above. Indeed, the cluster calculations suggest that, contrary to the standard argument about size factor, tetrahedral sites compete electronically (minimization of orbital energy) with the octahedral sites for occupation by deuterium (and hydrogen) . This is supported by experimental evidence presented in Lewis (Pages 155-156) . SCF-Xα-SW cluster calculations show the presence of degenerate H-H and D-D bonds between neighboring tetrahedral sites, as exemplified in the wavefunction contour map of Figs. 7 and 8.

VII. Effects of Alloying Palladium with Copper, Silver, and Gold

SCF-Xα-SW Cluster calculations have been carried out for alloys of palladium with copper, silver and gold. Wavefunction contour maps are shown in Figs. 7-12. According to the calculations, utilizing equations (10) and (11) and taking into account the decreasing solubility of H/D in palladium with alloying, the D-D nuclear fusion reaction rate depends on the compositions according to Fig. 13.

In this composition range, partial, occupation of the degenerate deuterium-deuterium bonding molecular orbitals at the Fermi energy, essential to the dynamic Jahn-Teller effect , is ensured without unduly compromising the solubility of deuterium in the palladium-silver alloy, as compared with that for pure palladium. In fact, adding the additional electron of silver to palladium in this range compensates for the loss of deuterium electrons due to decreased solubility. The predicted decrease of deuterium solubility with increasing silver content of the alloy follows from the equivalence of the SCF-Xα-SW cluster molecular-orbital energy eigenvalues to orbital electronegativities according to Sections II and III above. Above a silver content of 25%, the solubility of deuterium decreases to such a degree as to offset any potential gain of dynamic-Jahn-Teller-induced anharmonic vibrational amplitude of the deuterium nuclei due to increased bond overlap. Moreover, above a silver content of 35%, the degenerate orbitals at the Fermi energy become fully occupied, and consequently there is no possibility for the dynamic Jahn-Teller effect.

VIII. Poisoning Effect of Lithium on Palladium Hydride/Deuteride

SCF-Xα-SW cluster molecular-orbital calculations for substitutional lithium impurities in palladium hydrides/deuterides indicate that the electronic structures are radically changed from those of the lithium-free materials. The orbital topologies at the Fermi energy, shown in Figs. 14 and 15, are completely different from those found in pure palladium, not of the character prerequisite to the dynamic Jahn-Teller effect. Therefore, it is expected that significant lithium penetration into the palladium-based electrode will greatly influence its capability for electrochemically-induced heat production and fusion. Moreover a purity figure of 99.9999%, commercially achievable, is preferable to avoid effects unpredictable in theory. For the same reason a cast palladium material, as opposed to rolled or milled where lattice homogenerity is impaired, is also preferred.

To illustrate the utilization of the computational techniques of the present invention, reference is made to Fig. 16 in which Schrodinger's wave equation is solved for solubility and electron probability contours utilizing the scattered wave method. By using these computational techniques in an algorithm by which the structural characteristics of any of the elements and their combinations as molecules or alloys can be calculated utilizing the modules described above. As shown there, an HS module in step

4 provides the computations which can be applied to any atoms of the periodic table that generate the atomic energy levels and the corresponding charge densities. These charge densities are utilized in the XMOLPOT module in a step 8 which combines them mathematically for each atomic sphere for a desired number of atoms defining the cluster of interest. From these the Coulomb contribution of the starting cluster molecular potential is obtained from a solution to Poisson's equation and thereafter the Xα exchange correlation contribution is added and finally an output is formed of the starting cluster molecular potential in each atomic sphere and extramolecular region which in turn is provided to the ESRCH calculational module in step 10. Independently in the YLM3 calculation module of step 12 the coefficients of symmetrized combinations for the chosen cluster point group are calculated and applied to the calculation module of step 10. The module of step 10, given these two inputs, solves the Schrodinger's wave equation, utilizing the SCF-Xα SW method. The resulting cluster potential and charge densities calculated in the module of step 10 are applied to the SCF module, in step 14, along with the information from the module of step 12. This achieves the actual Schrodinger wave equation solution on a iterative basis utilizing the scattered wave method. The computations of the module of step 14 loop with the VGEN subroutine module in step 16 as described above for each iterative step until self- consistency occurs. The output of the module of step 14, the cluster molecular-orbital energy levels, charge distributions and total energy is applied to the SUMMARY module in step 18 which tabulates the calculated molecular orbital energies for the cluster, the charge distributions and the total energy. The energy levels which result from this calculation are, by definition, the orbital electronegativities and are printed in the form of Fig. 1 or in tables. A further subcalculation routine the WAVFN module in step 20 utilizes the results from the module of step 14 to provide the cluster molecular wave functions as a three dimensional plot. Additionally, the CONTOUR module in step 22 converts this three-dimensional plot into data usable in the plot module in step 23, such as by a conventional plotting. In general, a metal hydride or deuteride of Fig. 17 has its metal structure loaded with atoms of hydrogen or deuterium from which energy in the form of heat from structural realignment is reversibly stored and released.

In the case of hydrogen, the metal M can be a transition metal and/or rare earth alloy including mg, Ni, La, Mm, Mn, Al, Ti, Fe, Co, Zr, Mo, Zn, Cr, V, P. In the case of energy release, M can be Pd, alone or alloyed with P, Zr, B, Ag, Au, or Cu and T, alone or alloyed with Ni.

The utilization of the present invention for providing an energy storage mechanism and as a heat source resulting from the internal structural shifts is shown in Figs. 18 and 19. As discussed above, the palladium or palladium alloy or titanium and titanium nickel lattice structure shifts or becomes degenerate upon loading with hydrogen or deuterium above a specified level. Typically in pure palladium, that level is approximately a one to one loading ratio but decreases with the alloying of palladium with such metals as gold, silver and copper. The Jahn-Teller associated degeneracy to the single degenerate state is seen to have an energy input requirement from the double or undegenerate state. In effect the lattice is driven to the single degenerate state by the electrical energy used in loading of a palladium or palladium alloyed lattice such as the layer 170 illustrated in Fig. 18. The loading is accomplished through an energy absorption that is achieved from a battery 172 driving current through the cell 174, of the type typically utilized in cold fusion experiments. The energy necessary to induce the structural shift is taken from the thus supplied current and stored within the metal hydride layer 170. The thus loaded substrate can be maintained in that loaded, stable or quasi stable state with little or no holding current until it is desired to extract the energy therefrom. Typically that energy is extracted through a trigger such as the additional flow of current from the battery 172 through the electrolyte within the cell 174 from the anode 176 to the palladium layer 170. That causes a symmetry breaking transition to the doubly degenerate state and hydrogen release. The heat released, confirmation of which is found in the literature of cold fusion experiments as an excess heat and which, because of the lack of other particle releases associated with the cold fusion event, is seen as a non-nuclear heat in the most part, is extracted by a heat exchanger 178. The heat exchanger 178, in a closed circuit 180, supplies a heat engine 182, operating on any of the conventional heat engine principles, from which work is provided as an output. The process reflected by the apparatus of Fig. 18 is illustrated in Fig. 19. In a load step 190 a metal hydride layer is induced to experience an internal structural shift such as that resulting from the Jahn-Teller single degeneracy where closely matched electron orbitals effectively degenerate and then, because of the nuclear coupling, emerge as separate energy levels after the nuclear or atomic level structural shift. That condition can be maintained in a store step 192 for an indefinite period, and may require the slight application of a holding potential from the battery 172. Thereafter in a step 194 a triggering agent typically current supplied to the palladium layer induces the energy release which is captured in the step 196 through a heat exchanger for work done by a heat engine 182. From step 196, the systems can be recycled to step 196 repeatedly, achieving reversible energy storage.

In Fig. 20 a modification of the system of Fig. 18 is shown wherein the heat engine includes a fuel cell type combustion chamber 208 wherein the oxygen and hydrogen liberated in the cell 174 are recombined under the influence of the heat from the heat exchange 178 in conduits 180.

The above described embodiments of the invention are presented as exemplary only and the scope of the invention is accordingly defined solely in accordance with the following claims.

Claims

1. An energy source comprising: a cell containing a first material loaded with atoms of a second material to a degree causing a degeneracy in the first material lattice structure to at least a quasi stable state; means for triggering a symmetry break in said first material, as loaded, causing thereby release of heat; means for capturing heat released in said first material by the symmetry break from said quasi stable state; and means for utilizing the captured heat.

2. The source of claim 1 wherein said first material is a hydridable material and said second material is hydrogen in any of its isotopes.

3. The cell of claim 2 wherein said material is selected from the group consisting of palladium alone or alloyed with silver, gold, copper, phosphorous and zirconium and titanium alone or alloyed with nickel.

4. The source of claim 1 wherein said cell includes means for loading said first material with said second material.

5. The source of claim 4 wherein said loading means includes an electrolyte.

6. The source of claim 5 wherein said electrolyte is a lithium salt.

7. The source of claim 1 wherein said means for triggering includes means for applying an electric current to said first material as loaded with said second material in said cell of a duration and intensity to trigger release of said second material from said first material.

8. The source of claim 1 wherein said capturing means includes a heat exchanger.

9. The source of claim 1 wherein said means for utilizing said captured heat includes a heat engine.

10. The source of claim 1 wherein said means for utilizing said captured heat includes a fuel cell and further includes: means for capturing said second material as released from said first material for application to said fuel cell; said captured heat being applied to said fuel cell to initiate combustion of said second material with a third material in said fuel cell.

11. The source of claim 10 wherein said second material includes hydrogen in any of its isotopes and said third material includes oxygen released from said cell.

12. A process of energy generation comprising the steps of: triggering a symmetry break from at least a quasi stable state in a first material loaded with a second material, causing thereby release of heat; capturing heat released in said first material by said symmetry break from said quasi stable state; and utilizing the captured heat.

13. The process of claim 12 wherein said first material is a hydridable material and said second material is hydrogen in any of its isotopes.

14. The process of claim 13 wherein said material is selected from the group consisting of palladium alone or alloyed with silver, gold, copper, phosphorous and zirconium and titanium alone or alloyed with nickel.

15. The process of claim 12 including the step of loading said first material with said second material.

16. The process of claim 15 wherein said loading step includes driving current through an electrolyte.

17. The process of claim 16 wherein said electrolyte is a lithium salt.

18. The process of claim 12 wherein said triggering step includes the step of applying an electric current to said first material as loaded with said second material of a duration and intensity to trigger release of said second material from said first material.

19. The process of claim 12 wherein said capturing step includes a step of heat exchanging between said first material and a heat engine.

20. The process of claim 12 wherein said step of utilizing said captured heat includes the step of applying the captured heat to a heat engine.

21. The process of claim 12 wherein said step of utilizing said captured heat includes utilizing said heat in a fuel cell and further including the steps of: capturing said second material as released from said first material for application to said fuel cell; and applying said captured heat to said fuel cell to initiate combustion of said second material with a third material in said fuel cell.

22. The process of claim 21 wherein said second material includes hydrogen in any of its isotopes and including the step of supplying said third material as oxygen released during the triggering step.