CN108563920B - Magnesium-based magnetic shape memory alloy and obtaining method thereof - Google Patents
Magnesium-based magnetic shape memory alloy and obtaining method thereof Download PDFInfo
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Abstract
The invention discloses a magnesium-based magnetic shape memory alloy with a general formula of Mg2YZ, wherein Y ═ Ti or V, Z ═ Al, Ga, or In. The invention also discloses a method for predicting the structure and the property of the magnesium magnetic shape memory alloy, which comprises the following basic processes: A. calculating the binding energy of a stoichiometric ratio system, prejudging the possibility of existence of the material, and determining an initial cubic austenite structure and magnetic configuration; B. possible martensitic transformation was studied by tetragonal deformation; C. and calculating an elastic constant and a phonon spectrum, and judging the stability. The invention adopts a first principle calculation method to research the structure and the property of the magnesium alloy material from the atomic scale, finds a light alloy with the magnetic shape memory effect on the basis of deeply understanding the microscopic essence of the alloy, and has the advantages of low cost, short period, good repeatability and high accuracy.
Description
Technical Field
The invention belongs to the cross field of computers and materials, and particularly relates to a magnesium-based magnetic shape memory alloy and an obtaining method thereof.
Background
Shape memory alloys are a class of materials that exhibit shape memory properties, which are microscopically achieved by the transformation of crystalline phase structures into each other, as well as superelasticity. Magnetic shape memory alloys have the advantages of large strain and fast response of magnetostrictive materials in traditional shape memory alloys, and therefore are widely concerned. In the prior art, most of the common magnetic shape memory alloys are Ni-based, Co-based and Fe-based.
The Ni-based magnetic shape memory alloy mainly comprises Ni-Mn-Ga, Ni-Mn-A1, Ni-Fe-Ga, Ni-Mn-In, Ni-Mn-Sn, Ni-Mn-Sb and the like, and belongs to an L21 type Heusler alloy family. The high-temperature austenite phase is a face-centered cubic structure, belonging to
And (4) space group. Low temperature martensite phase with body centered tetragonal and body according to alloy compositionOrthorhombic, etc. The Ni-Mn-Ga alloy is the most extensive and deep alloy system which is researched earliest, and the mechanical property, the Curie temperature, the magnetization intensity, the phase transition temperature and the like of the Ni-Mn-Ga alloy can be regulated and controlled by adding rare earth elements and interstitial atoms. A series of Ni-Co-Mn-X (X ═ In, Sn, Sb) alloys having magnetic field induced martensitic transformation have been developed, and rich physical effects such as a magnetron shape memory effect, giant magnetoresistance, magnetocaloric temperature, and the like have been obtained.
The Co-based magnetic shape memory alloy mainly comprises Co-Ni-Ga, Co-Ni-A1 and Co-Ni. Wherein Co-Ni-Ga and Co-Ni-A1 belong to L21The Heusler family of alloys. The Co-based magnetic shape memory alloy is characterized by high toughness, wide martensite phase transformation and magnetic transformation temperature range and wide super-elastic temperature zone. The martensite phase transition temperature and the Curie temperature of the Co-based alloy are very sensitive to components, the martensite phase transition temperature rises along with the increase of the contents of Co, Ga and Al, the Curie temperature rises along with the increase of the content of Co and falls along with the increase of the contents of Ga and Al, and the application scenes of the Co-based alloy are expanded by different change trends.
The Fe-based magnetic shape memory alloy mainly comprises Fe-Pd, Fe-Pt and Fe-Mn-Ga. Among them, the face-centered cubic phase of Fe-Mn-Ga alloy belongs to the Heusler alloy, and is a magnetic shape memory alloy developed recently. Liu Guan Zi and Wang Xin Qiang (Fe and Co in ferromagnetic shape memory alloy Mn)50Ni25-xFe(Co)xGa25The crystal structure of Fe-Mn-Ga alloy is researched by a physical science system 2006(09), 4883-4887), and the alloy is found to have a body-centered cubic structure in a relatively small composition range and a body-centered cubic and face-centered cubic dual-phase structure in a larger composition range. The body-centered cubic phase of the Fe-Mn-Ga alloy has the characteristic of thermoelastic martensite phase transformation, and the phase transformation product is a body-centered tetragonal phase.
However, the above alloys have a large density (8 to 10 g/cm)3) Limiting their light weight applications.
With the progress of computer technology and numerical simulation and prediction methods in the field of material science and engineering, in recent years, "computational material science" has been developed into an emerging interdisciplinary branch, which integrates the disciplines of material science, physics, computer science, mathematics, chemistry, mechanical engineering, and the like. The development of "computational materials science" has gradually moved materials science research from semi-empirical qualitative description to more scientific phase of quantitative predictive control. It is expected that future material science research will be an infinite loop between "experiment-update of database-computer simulation-synthesis of new material". The computer simulation and prediction have the functions of reducing the development cost and shortening the development period in the development of new materials. The computer simulation and prediction are mainly based on the calculation or solution of a numerical simulation method, some mathematical methods and the like, and the simulation and prediction of the components, the performance, the process properties and the like of the material are realized by a computer in combination with other characteristics of the material.
The first principle calculation method is the most common method for atomic scale simulation calculation in the micro field in computational materials science. Except for 3 mathematical approximation processes such as non-relativistic approximation, adiabatic approximation, orbit approximation and the like, the first-principle calculation method only utilizes 4 basic physical constants such as ordinal number, Planck constant, electron mass and electric quantity in calculation without any empirical constant; therefore, the calculation process is rigorous and is superior to other calculation methods. The prior art has reported that a novel material is obtained by calculation and optimization through a first principle; for example, chinese patent application publication No. CN103979524A (published 2014, 8/13) discloses a novel two-dimensional layered carbon material obtained by performing structure optimization using a first-principle calculation method.
Disclosure of Invention
The object of the present invention is to provide a novel magnesium-based magnetic shape memory alloy having a density of 2.68 to 3.86g/cm3The magnetic shape memory alloy is far smaller than the existing magnetic shape memory alloy, and has wide application prospect in light application fields of aviation, aerospace, automobile light weight and the like.
In order to achieve the purpose of the invention, the invention adopts the following technical scheme:
a magnesium-based magnetic shape memory alloy with general formula of Mg2YZ, wherein Y ═ Ti or V, Z ═ Al, Ga, or In.
Preferably, the magnesium-based magnetic shape memory alloy has the following characteristics:
1) cubic phase structure of
Space group, Wyckoff coordinates are Mg1(0, 0, 0), Mg2(1/4, 1/4, 1/4), Y (1/2, 1/2, 1/2), and Z (3/4, 3/4, 3/4), respectively, where Y and Z are as previously defined; the lattice constant is:
a＝b＝c＝6.55～6.70A；
2) tetragonal crystal phase structure of
Space group, Wyckoff coordinates are Mg1(0, 0, 0), Mg2(0, 1/2, 1/4), Y (0, 0, 1/2), and Z (0, 1/2, 3/4), respectively, where Y and Z are as previously defined; the lattice constant is:
preferably, the magnesium-based magnetic shape memory alloy is selected from one or more of the following:
I.Mg2TiAl，
II.Mg2TiGa，
III.Mg2TiIn，
IV.Mg2Val，
V.Mg2VGa。
the invention also provides a method for obtaining the magnesium-based magnetic shape memory alloy, which comprises computer simulation calculation based on a first principle calculation method, and comprises the following basic processes:
A. calculating the binding energy of a stoichiometric ratio system, prejudging the possibility of existence of the material, and determining an initial cubic austenite structure and magnetic configuration;
B. possible martensitic transformation was studied by tetragonal deformation;
C. and calculating an elastic constant and a phonon spectrum, and judging the stability.
Preferably, the obtaining method comprises the following steps:
1) calculating the ground state energy of Mg, Ti, V, Al and Ga atoms;
2) building an initial structure model which comprises a Heusler structure, a reverse Heusler structure and different magnetic configurations;
3) performing structural optimization on the model In the step 2) to obtain total energy of different structures and magnetism of Mg2YZ, wherein Y is Ti or V, and Z is A1, Ga or In;
4) obtaining Mg from step 2) and step 3)2YZ different structures and magnetic combination energy to obtain a cubic austenite phase (a reverse Heusler structure) and a ferromagnetic configuration;
5) performing tetragonal deformation calculation on the cubic austenite phase obtained in the step 4) to obtain a tetragonal martensite phase;
6) calculating the elastic constant of the tetragonal martensite phase obtained in the step 5), and judging the mechanical stability;
7) calculating the phonon spectrum of the tetragonal martensite phase obtained in the step 5) and judging the dynamic stability.
Preferably, in the obtaining method, the parameters are set as follows:
(1) computing by a VASP software package based on a density functional theory, wherein the interaction between electrons and atomic nuclei adopts a Projection Affixation Wave (PAW) method, and exchange correlation can adopt Generalized Gradient Approximation (GGA) in a PBE form;
(2) the valence electron configuration of selected pseudo potentials of Mg, Ti, V, Al, Ga and In is 3s2、3d34s1、3p63d44s1、3s23p1、4s24p1、5s25p1；
(3) The plane wave truncation energy is 450 eV; the K point grids all take Gamma points as centers; self-consistent computational time density fetch
Non-self-consistent computation time fetch
Time-of-arrival calculation of phonon spectra
The convergence criteria for energy and force were 10 μ eV and
(4) structural optimization, investigation of L21And XA, with atomic occupancy as described above, and three magnetic configurations, paramagnetic, ferromagnetic, and antiferromagnetic; wherein, the paramagnetic and ferromagnetic structure optimization adopts physical cells which are respectively set as default magnetic moment configurations of non-spin polarization and spin polarization, and the antiferromagnetic optimization adopts supercell (8 atoms) based on 2 multiplied by 1 of the cells; the default magnetic moment is configured such that 4 Mg atoms are all 0, Y1 and Z1 are positive, Y2 and Z2 are negative;
(5) in the phonon spectrum calculation process, a supercell (128 atoms) based on a conventional unit cell of 2 × 2 × 2 was established, a force constant of each atom was calculated using VASP, and then phonon calculation was performed using phonyny software.
The method for obtaining the novel alloy is based on a computer, the structure and the property of the magnesium alloy material are researched from the atomic scale by adopting a first principle calculation method, and the light alloy with the magnetic shape memory effect is found on the basis of deeply understanding the microscopic essence of the alloy, and has the advantages of low cost, short period, good repeatability and high accuracy.
Drawings
The present invention will be described in detail with reference to the accompanying drawings.
FIG. 1 shows the conventional unit cell and atomic site occupation of the Heusler alloy.
Fig. 2 shows an antiferromagnetic cell.
FIG. 3 shows a comparison of binding energies for different structures, different magnetic configurations; wherein the content of the first and second substances,
L21: heusler structure, XA: anti-Heusler structure, PM: paramagnetic, FM: ferromagnetic, AFM: antiferromagnetic.
FIG. 4 shows the general energy of the unit formula (formula unit) as a function of the tetragonal distortion (c/a). The respective cubic phase fundamental energy is taken as a zero point.
FIG. 5 shows the total moment as a function of the tetragonal distortion (c/a).
Detailed Description
The invention provides a general formula structure of Mg2YZ, where Y is Ti or V, and Z is Al, Ga or In.
The magnesium-based magnetic shape memory alloy is obtained based on computer simulation calculation of a first principle calculation method, and comprises the following basic steps of:
A. calculating the binding energy of a stoichiometric ratio system, prejudging the possibility of existence of the material, and determining an initial cubic austenite structure and magnetic configuration;
B. possible tetragonal martensite phase transformation is researched through tetragonal deformation;
C. and calculating an elastic constant and a phonon spectrum, and judging the stability.
Specifically, the magnesium-based magnetic shape memory alloy is obtained by calculation through the following steps:
1) calculating the ground state energy of Mg, Ti, V, Al and Ga atoms;
2) building an initial structure model, including a Heusler structure and an anti-Heusler structure, as shown in fig. 1, and different magnetic configurations, as shown in fig. 2;
3) carrying out structural optimization on the model in the step 2) to obtain Mg2YZ is total energy of different structures and magnetism, wherein Y is Ti or V, Z is Al, Ga or In;
4) obtaining Mg from step 2) and step 3)2YZ different structures and magnetic combination energy to obtain a cubic austenite phase (a reverse Heusler structure) and a ferromagnetic configuration, as shown in FIG. 3;
5) performing tetragonal transformation calculation on the cubic austenite phase obtained in the step 4) to obtain a tetragonal martensite phase, as shown in fig. 4 and 5;
6) calculating the elastic constant of the tetragonal martensite phase obtained in the step 5), and judging the mechanical stability;
7) calculating the phonon spectrum of the tetragonal martensite phase obtained in the step 5) and judging the dynamic stability.
The parameters in the calculation process are set as follows:
VASP software package based on density functional theory is used for calculating, electron and originalThe interaction between the sub-nuclei uses the projective-infixed-wave (PAW) method, and the cross-correlation can use the Generalized Gradient Approximation (GGA) in the form of PBE. The valence electron configuration of selected pseudo potentials of Mg, Ti, V, Al, Ga and In is 3s2、3d34s1、3p63d44s1、3s23p1、4s24p1、5s25p1. The plane wave truncation energy is 450 eV; the K point grids all take Gamma points as centers; self-consistent computational time density fetch
Non-self-consistent computation time fetch
Time-of-arrival calculation of phonon spectra
The convergence criteria for energy and force were 10 μ eV and 5meV/A, respectively. In the structure optimization process, consider L21And XA, with atomic occupancy as described above, and three magnetic configurations, paramagnetic, ferromagnetic, and antiferromagnetic; wherein, the paramagnetic and ferromagnetic structure optimization adopts physical cells which are respectively set as default magnetic moment configurations of non-spin polarization and spin polarization, and the antiferromagnetic optimization adopts supercell (8 atoms) based on 2 multiplied by 1 of the cells; the default magnetic moment is configured such that 4 Mg atoms are all 0, Y1 and Z1 are positive, and Y2 and Z2 are negative. In the phonon spectrum calculation process, a supercell (128 atoms) based on a conventional unit cell of 2 × 2 × 2 was established, a force constant of each atom was calculated using VASP, and then phonon calculation was performed using phonyny software.
The present invention will be further described with reference to the following examples.
Following description with Mg in conjunction with the accompanying drawing2TiAl is taken as an example to describe the embodiment of the invention in detail, and the other materials are similar. It should be noted that the practice of the present invention is not limited to the following embodiments.
Example 1A composition of the formula Mg2Magnesium based magnetic shape memory alloy of TiAl
The method comprises the following steps of (1) obtaining a target material by computer simulation calculation based on a first principle calculation method:
1) calculating the ground state energy of Mg, Ti and Al atoms;
2) building an initial structure model which comprises a Heusler structure, a reverse Heusler structure and different magnetic configurations;
3) carrying out structural optimization on the model in the step 2) to obtain Mg2TiAl has different structures and magnetic property;
4) obtaining Mg from step 2) and step 3)2TiAl has different structures and magnetic combination energy to obtain a cubic austenite phase, namely an anti-Heusler structure and a ferromagnetic configuration;
5) performing tetragonal deformation calculation on a cubic austenite phase;
6) calculating the elastic constant of the tetragonal martensite phase, and judging the mechanical stability;
7) and calculating a tetragonal martensite phonon spectrum and judging the dynamic stability.
The parameters in the calculation process are set as follows:
the VASP software package based on the density functional theory is used for calculation, the interaction between electrons and atomic nuclei adopts a projection-infix-wave (PAW) method, and the exchange correlation can adopt Generalized Gradient Approximation (GGA) in a PBE form. The selected valence electron configurations of Mg, Ti, Al and pseudo potential are respectively 3s2、3d34s1、3s23p1. The plane wave truncation energy is 450 eV; the K point grids all take Gamma points as centers; self-consistent computational time density fetch
Non-self-consistent computation time fetch
Time-of-arrival calculation of phonon spectra
The convergence criteria for energy and force were 10 μ eV and
in the structure optimization process, consider L21And XAConfiguration, atom occupancy as described above, and three magnetic configurations, paramagnetic, ferromagnetic, and antiferromagnetic; wherein, the paramagnetic and ferromagnetic structure optimization adopts physical cells which are respectively set as default magnetic moment configurations of non-spin polarization and spin polarization, and the antiferromagnetic optimization adopts supercell (8 atoms) based on 2 multiplied by 1 of the cells; the default magnetic moment is configured such that 4 Mg atoms are all 0, Til and Al1 are positive, and Ti2 and Al2 are negative. In the phonon spectrum calculation process, a supercell (128 atoms) based on a conventional unit cell of 2 × 2 × 2 was established, a force constant of each atom was calculated using VASP, and then phonon calculation was performed using phonyny software.
The chemical formula in this example is Mg2The structural parameters of the TiAl magnesium-based magnetic shape memory alloy are as follows:
example 2A composition of the formula Mg2Magnesium-based magnetic shape memory alloy of TiGa
The target material was obtained by calculation based on the first principle of sex through a procedure similar to that of example 1. The structural parameters of the magnesium-based magnetic shape memory alloy of the embodiment are as follows:
example 3A composition of the formula Mg2Magnesium-based magnetic shape memory alloy of TiIn
The target material was obtained by calculation based on the first principle of sex through a procedure similar to that of example 1. The structural parameters of the magnesium-based magnetic shape memory alloy of the embodiment are as follows:
example 4A composition of the formula Mg2Magnesium-based magnetic shape memory alloy of VAl
The target material was obtained by calculation based on the first principle of sex through a procedure similar to that of example 1. The structural parameters of the magnesium-based magnetic shape memory alloy of the embodiment are as follows:
example 5A composition of the formula Mg2Magnesium-based magnetic shape memory alloy of VGa
The target material was obtained by calculation based on the first principle of sex through a procedure similar to that of example 1. The structural parameters of the magnesium-based magnetic shape memory alloy of the embodiment are as follows:
from FIG. 3, the binding energy of Mg2TiZ L21And XA configuration showing antiferromagnetic and ferromagnetic properties, respectively, Mg2Both VZ configurations show ferromagnetism, which has in common that they are XA configurations with lower binding energy, so that we can determine the structure and magnetism of the cubic austenite phase of each material.
Heusler alloys may have a martensitic transformation that makes them a possible shape memory material. This phase change requires a lower ground state energy for the non-cubic phase than for the cubic phase, so the inventors have performed non-modulated tetragonal deformation calculations on the ground state structure of the cubic phase of each material, and the relationship between the total energy and c/a (a along the x-axis, c along the z-axis) with the respective cubic phase as a zero point under the equal volume condition is shown in fig. 4. The inventors have found that the above materials all undergo a martensitic transformation. For Mg2TiZ, the larger the total energy difference between the two phases as the Z atomic number increases, the cubic phase is its maximum point. And for Mg2VZ, two phases always have no obvious rule, and cubic phase is the minimum point.
FIG. 5 shows the relationship between the total magnetic moment and c/a of the above materials, and the calculation results show that they are ferromagnetic throughout the tetragonal deformation process. With increasing c/a, Mg2TiZ the magnetic moment change is small and increases sharply until approximately c/a > 1.4, and the cubic austenite phaseThe same as the tetragonal martensite, before the moment is abruptly increased, they have similar moments. In contrast, from around c/a > 1.2, Mg2VZ has a process of decreasing magnetic moment, and two phases of magnetic moments are before and after the process, so that the magnetic moment changes greatly. Further, the inventors found that Mg2Overall moment of VZ system greater than Mg2TiZ, and the system magnetic moments of the same Y atoms are similar.
The above description is only a preferred embodiment of the present invention and is not intended to limit the present invention. Any modification, equivalent replacement, or improvement made within the spirit and principle of the present invention should be included in the protection scope of the present invention. For example, the invention may obviously be calculated using other software. In addition, the spatial groups of the calculated structures are the same, and the lattice constants and the coordinate errors are regarded as the same structure within a certain range, and are covered in the protection scope of the present invention.
Claims (5)
1. A magnesium-based magnetic shape memory alloy characterized by: general formula of Mg2YZ, wherein Y = Ti or V, Z = Al, Ga or In;
1) cubic phase structure of
Space group, Wyckoff coordinates are Mg1(0, 0, 0), Mg2(1/4, 1/4, 1/4), Y (1/2, 1/2, 1/2), and Z (3/4, 3/4, 3/4), respectively, where Y and Z are as previously defined; the lattice constant is:
a=b=c=6.55~6.70Å；
2) tetragonal crystal phase structure of
Space group, Wyckoff coordinates are Mg1(0, 0, 0), Mg2(0, 1/2, 1/4), Y (0, 0, 1/2), and Z (0, 1/2, 3/4), respectively, where Y and Z are as previously defined; the lattice constant is:
a=b=4.05~4.40Å，c=8.10~8.65Å。
2. the magnesium-based magnetic form according to claim 1A memory alloy, said magnesium-based magnetic shape memory alloy being selected from one or more of the following: mg (magnesium)2TiAl、Mg2TiGa、Mg2TiIn、Mg2VAl、Mg2VGa。
3. A method for obtaining a magnesium-based magnetic shape memory alloy according to claim 1 or 2, comprising a computer simulation calculation based on a first principle of performance calculation method, the basic process comprising:
A. calculating the binding energy of a stoichiometric ratio system, prejudging the possibility of existence of the material, and determining an initial cubic austenite structure and magnetic configuration;
B. possible martensitic transformation was studied by tetragonal deformation;
C. and calculating an elastic constant and a phonon spectrum, and judging the stability.
4. The method of obtaining as claimed in claim 3, characterized in that: the method comprises the following steps:
1) calculating the ground state energy of Mg, Ti, V, Al and Ga atoms;
2) building an initial structure model which comprises a Heusler structure, a reverse Heusler structure and different magnetic configurations;
3) carrying out structural optimization on the model in the step 2) to obtain Mg2YZ total energy of different structure, magnetism, where Y = Ti or V, Z = Al, Ga or In;
4) obtaining Mg from step 2) and step 3)2The combination energy of YZ different structures and magnetism can obtain the cubic austenite phase and ferromagnetic configuration;
5) performing tetragonal deformation calculation on the cubic austenite phase obtained in the step 4) to obtain a tetragonal martensite phase;
6) calculating the elastic constant of the tetragonal martensite phase obtained in the step 5), and judging the mechanical stability;
7) calculating the phonon spectrum of the tetragonal martensite phase obtained in the step 5) and judging the dynamic stability.
5. The method of obtaining as claimed in claim 4, characterized in that: in the obtaining method, the parameters are set as follows:
(1) computing by a VASP software package based on a density functional theory, wherein the interaction between electrons and atomic nuclei adopts a projection affixation wave method, and exchange correlation can adopt a generalized gradient approximation in a PBE form;
(2) the valence electron configuration of selected pseudo potentials of Mg, Ti, V, Al, Ga and In is 3s2、3d34s1、3p63d44s1、3s23p1、4s24p1、5s25p1；
(3) The plane wave truncation energy is 450 eV; the K point grids all take Gamma points as centers; density was taken as 0.02A when self-consistent calculations were made-1Taking 0.012A in non-self-consistent calculation-1Taking 0.04A when calculating phonon spectrum-1(ii) a The convergence criteria for energy and force are 10 μ eV and 5meV/A, respectively;
(4) structural optimization, investigation of L21And XA, and paramagnetic, ferromagnetic, antiferromagnetic three magnetic configurations; the paramagnetic and ferromagnetic structure optimization adopts physical cells which are respectively set as default magnetic moment configurations of non-spin polarization and spin polarization, and the antiferromagnetic optimization adopts a supercell with 8 atoms based on 2 x 1 of the cells; the default magnetic moment is configured such that 4 Mg atoms are all 0, Y1 and Z1 are positive, Y2 and Z2 are negative;
(5) in the phonon spectrum calculation process, a supercell having 128 atoms based on a conventional unit cell of 2 × 2 × 2 was established, a force constant of each atom was calculated using VASP, and then phonon calculation was performed using phonyny software.
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