CN107330250A - Mg in a kind of aluminium alloy2The characterizing method of Si phase atom stackings - Google Patents
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Abstract
The invention discloses Mg in a kind of aluminium alloy2The characterizing method of Si phases atom stacking on forming core substrate, this method comprises the following steps：Set up the three-dimensional super cell's model of forming core substrate；The interface that the less substrate of mismatch is combined with Newly born phase is gone out according to mismatch theoretical calculation, corresponding substrate crystal face and newborn alternate all Adsorption Models that may be present is built；Energy of adsorption under different Adsorption Models is calculated according to formula, atom stacking of the Newly born phase atom on forming core substrate is characterized.The interaction that the present invention is probed between forming core substrate and Newly born phase atom from atom angle, discloses atom way of stacking of the Newly born phase in early growth period.
Description
Technical field：
The present invention relates to a kind of characterization technique field of Newly born phase atom stacking on forming core substrate, more particularly, to one kind
Mg in aluminium alloy2The characterizing method of Si phases atom stacking on forming core substrate.
Background technology：
Aluminium alloy is used widely in many engineering fields, and fine aluminium has low intensity, hardness low, low-melting scarce in itself
Point, the main method for improving aluminium alloy capability at present is exactly alloy strengthening.Mg, Si constituent content in aluminium alloy are rationally controlled,
Make Mg2Si is separated out in process of setting in the form of primary phase, can effectively play the enhanced effect of particle, significantly improves aluminium conjunction
The mechanical property of gold.But the Al-Mg obtained by fusion casting2In Si alloys, come into being Mg2Si is typically thicker, easily isolates base
Body, is unfavorable for the raising of alloy property.There is researcher to carry out mismatch calculating according to Bramfitt two-dimensional crystal lattice mispairing model, carry
Go out AlP, Al4Sr and Mg3Sb2It may act as Mg2Si good forming core substrate, increases Mg2Si equiax crystal, effectively refines Mg2Si
Crystal grain, so as to improve the performance of aluminium alloy.
In the research of crystal grain thinning, the instrument such as ESEM (SEM) and transmission electron microscope (TEM) is often used to study crystal grain
Size and phase structure etc. can not be carried out more substantially with disclosing refinement mechanism by laboratory facilities to fine degenerate mechanism
Research.It is wrong according to lattice mostly gradually to have scholar to be disclosed by first principle in heterogeneous nucleating mechanism, such method at present
Calculating with degree, constructs the less forming core substrate of mismatch and newborn alternate INTERFACE MODEL, so as to calculate the electricity at interface
Minor structure, bonding ability and bond strength, explain mechanism of action of the forming core substrate to Newly born phase on atom and electronics angle.So
And, disclose Newly born phase and the early growth period before substrate formation interface, stacking of the Newly born phase on substrate there is presently no research
And growth pattern.
The content of the invention：
It is an object of the invention to for above-mentioned the deficiencies in the prior art, there is provided forming core substrate in a kind of aluminium alloy and new life
Phase Mg2The characterizing method of Mg, Si atomic interaction in Si.Early stage of the present invention is managed by the Density functional based on first principle
By, calculated according to lattice equations, construct the INTERFACE MODEL of the less substrate of mismatch and Newly born phase, and then select with it is newborn
Preferable substrate crystal face is combined, to study heterogeneous forming core initial stage, the atom stacking of the Newly born phase on the substrate crystal face and growth
Mode, the Adsorption Model set up between substrate and Newly born phase atom, can effectively solve traditional experiment means can not probe into
Atomic size rank the problem of, grain refinement mechanism is probed into from root.
Mg in a kind of aluminium alloy2The characterizing method of Si phase atom stackings, it is characterised in that comprise the following steps：
Step 1: setting up three-dimensional super cell's atom model of forming core substrate, its size is N × N × N, wherein atom model
Lattice constant=unit cells constant × super cell's dimension, lattice when unit cells constant is forming core substrate unit cell minimum energy
Constant, super cell's dimension is the dimension minimum value for meeting computational accuracy requirement；
Step 2: according to lattice misfit topology degree, calculate mismatch it is smaller when the substrate and crystalline substance at Newly born phase formation interface
Face, sets up crystal face model；There are two kinds of way of stacking with Newly born phase crystal face in substrate crystal face：1) only comprising same in each atomic layer
A kind of atom, that is, have different terminal surfaces；2) occurs atom not of the same race simultaneously in each atomic layer；
A, B, Newly born phase are designated as respectively when substrate has two kinds of atoms in two kinds of different atomic time, substrate with Newly born phase
In two kinds of atoms be designated as I, II respectively, there is following 4 kinds of situations when occurring interface cohesion with Newly born phase in substrate：
1) same atom A or B are only included in each atomic layer of substrate crystal face, in each atomic layer of Newly born phase crystal face also only
Include same atom I or II；
2) only include in same atom A or B, each atomic layer of Newly born phase and occur simultaneously in each atomic layer of substrate crystal face
Two kinds of atoms I and II；
3) occur only wrapping in two kinds of atom As and B, each atomic layer of Newly born phase crystal face simultaneously in each atomic layer of substrate crystal face
Containing same atom I or II；
4) occur simultaneously occurring in two kinds of atom As and B, each atomic layer of Newly born phase simultaneously in each atomic layer of substrate crystal face
Two kinds of atoms I and II；
Step 3: according to 4 kinds of situations of substrate listed in step 2 and Newly born phase interface cohesion, setting up substrate crystal face
The Adsorption Model of Newly born phase atom is adsorbed, the Adsorption Model in the case of various combinations is as follows：
1) same atom A or B are only included in each atomic layer of substrate crystal face, in each atomic layer of Newly born phase crystal face also only
Include same atom I or II：
A. substrate crystal face is terminated with A atoms, and I atom in Newly born phase is adsorbed on an A atom；
B. substrate crystal face is terminated with A atoms, and II atom in Newly born phase is adsorbed on an A atom；
C. substrate crystal face is terminated with B atoms, and I atom in Newly born phase is adsorbed on a B atom；
D. substrate crystal face is terminated with B atoms, and II atom in Newly born phase is adsorbed on a B atom；
2) only include in same atom A or B, each atomic layer of Newly born phase and occur simultaneously in each atomic layer of substrate crystal face
Two kinds of atoms I and II：
E. substrate crystal face is terminated with A atoms, I, II atom in adsorbing Newly born phase simultaneously in the top of two A atoms respectively
Each one；
F. substrate crystal face is terminated with B atoms, I, II atom in adsorbing Newly born phase simultaneously in the top of two B atoms respectively
Each one；
3) occur only wrapping in two kinds of atom As and B, each atomic layer of Newly born phase crystal face simultaneously in each atomic layer of substrate crystal face
Containing same atom I or II：
G. I atom in Newly born phase is adsorbed on the A atoms of substrate crystal face；
H. II atom in Newly born phase is adsorbed on the A atoms of substrate crystal face；
I. I atom in Newly born phase is adsorbed on the B atoms of substrate crystal face；
J. II atom in Newly born phase is adsorbed on the B atoms of substrate crystal face；
4) occur simultaneously occurring in two kinds of atom As and B, each atomic layer of Newly born phase simultaneously in each atomic layer of substrate crystal face
Two kinds of atoms I and II：
K. each one of I, II atom in absorption Newly born phase is corresponded on substrate crystal face A and B atom respectively；
L. each one of II, I atom in absorption Newly born phase is corresponded on substrate crystal face A and B atom respectively；
M. each one of I, II atom in absorption Newly born phase is corresponded on two A atoms of substrate crystal face respectively；
N. each one of I, II atom in absorption Newly born phase is corresponded on two B atoms of substrate crystal face respectively；
Step 4: according to the energy of adsorption of each Adsorption Model in formula (1) calculation procedure three：
Εads=Ε0+Ε1-ΕT (1)
In formula (1), ΕadsRepresent energy of adsorption, Ε0Represent the gross energy of system when substrate does not have an adatom, Ε1Table
Show the gross energy of the atom of absorption, ΕTRepresent the gross energy of system after adatom；
Step 5: energy of adsorption is bigger, atom is more easily attracted on substrate crystal face, by comparing each Adsorption Model of the above
The way of stacking, is now characterized as below by the size of energy of adsorption, it may be determined that way of stacking of the Newly born phase atom on substrate：
(1) substrate crystal face of the same race adsorbs different atomic time, the big atoms absorption of energy of adsorption, the i.e. atom or the atom
Layer preferential stacking on substrate；
(2) various substrates crystal face adsorbs atom of the same race, and energy of adsorption is bigger, shows that the atom is easier to be preferential brilliant in the substrate
Stacking on face or terminal surface；
(3) substrate crystal face of the same race adsorbs atom of the same race, when simply substrate answers position different with newborn alternate atom pair, atom
The preferential mode stacking big by energy of adsorption；
(4) various substrates crystal face adsorbs the different atomic time, and the corresponding substrate of the larger model of energy of adsorption and new life are alternate
Interface it is easier formed.
All Adsorption Models that may be present described in step 3 are less according to the mismatch calculated in step 2
What interface was set up.
Compared with conventional technology, outstanding advantages of the invention are：
1. the Adsorption Model between forming core substrate and cenotype, obtained forming core substrate and new life are built according to first principle
The energy of adsorption of the interphase interaction of phase atom, can be explained further the atom that constructed INTERFACE MODEL is calculated according to mismatch
Way of stacking, can be microcosmic in the combination and material internal of early growth period and forming core substrate compared with Newly born phase is truly reflected
The change of structure, inquires into fine degenerate mechanism, and then disclose the essential reason of organization decided performance from atomic scale；
2. compensate for traditional experiment means can only do the deficiency of qualitative analysis, effective theoretical calculation can quantitatively be divided
Analysis, so that fine degenerate theory can be more improved, with convincingness；
3. this method is without specifically calculating interaction complicated between substrate atoms and Newly born phase atom, but by they
Between effect showed in the form of energy of adsorption, method is simple and reliable.
4. it is applied widely, not only can be to Mg2Si behaviors of stacking on forming core substrate are characterized, can also be to it
He is analyzed stacking of the Newly born phase atom on substrate.
Brief description of the drawings
Fig. 1 (a) is the top view that AlP (100) Al terminal surfaces adsorb Mg, Si atom；
Fig. 1 (b) is the front view that AlP (100) Al terminal surfaces adsorb Mg, Si atom；
Fig. 2 (a) is the top view that AlP (100) P terminal surfaces adsorb Mg, Si atom；
Fig. 2 (b) is the front view that AlP (100) P terminal surfaces adsorb Mg, Si atom.
Embodiment：
Mg is used as below by way of AlP2Exemplified by Si forming core substrate, AlP absorption Mg, Si atomic adsorption models are set up, are told about
The detailed process of the present invention, it should be noted that：Following instance is only to illustrate the present invention without limiting the present invention described technology
Scheme.All technical schemes for not departing from the spirit and scope of the present invention and its improvement, it all should cover the right in the present invention
Among claimed range.
Mg in a kind of aluminium alloy described in the invention2The characterizing method of Si phases atom stacking on forming core substrate, we
The less interface A lP (100) of mismatch obtained with calculating before | | Mg2It is specifically described this method exemplified by Si (211), including with
Lower step：
Step 1: setting up forming core substrate AlP three-dimensional super cell's atom model, its size is 2 × 2 × 2, wherein atom mould
Type lattice constant=unit cells constant × super cell's dimension, and unit cells constant is when being forming core substrate unit cell minimum energy
Lattice constant, super cell's dimension meets the requirement of computational accuracy；
Step 2: in establishment step one substrate AlP super cell (100) crystal face, only include in each atomic layer of the crystal face
A kind of atom, Al atoms or P atoms, therefore there is Al terminations and P two kinds of terminal surfaces of termination, Mg2Each original of Si (211) crystal face
There are two kinds of atoms of Mg, Si simultaneously in sublayer, then the interface cohesion mode belongs to the situation 2 of situation in above-mentioned 4), it can build
Two kinds of Adsorption Models e, f, that is, build AlP (100) face Al terminal surfaces absorption Mg, Si atom and P terminal surfaces adsorb Mg, Si atom
Adsorption Model；
Step 3: the energy of adsorption of AlP (100) face Al terminal surfaces absorption Mg, Si atom is Εads1, P terminal surfaces absorption Mg,
The energy of adsorption of Si atoms is Εads2, the energy of adsorption for building two kinds of Adsorption Models is calculated according to following formula (1)：
Εads=Ε0+Ε1-ΕT (1)
In formula (1), ΕadsRepresent energy of adsorption, Ε0Represent the gross energy of system when substrate does not have an adatom, Ε1Table
Show the gross energy of the atom of absorption, ΕTRepresent the gross energy of system after adatom.Obtained each energy value and energy of adsorption is such as
Shown in table 1：
The energy of adsorption of table 1 AlP (100) face difference terminal surface
Step 4: the energy of adsorption obtained in step 3 is compared, i.e., general energy of adsorption is bigger, and atom is easier to be inhaled
It is attached, the easier stacking of Mg, Si atom, therefore Newly born phase Mg can be drawn by comparing the size of energy of adsorption2Si (211) looks unfamiliar
The preferential atom way of stacking grown on AlP (100) in growth process.As shown in Table 1, Εads1<Εads2, i.e. Mg, Si atom exists
Energy of adsorption when being adsorbed on P terminal surfaces is more than energy of adsorption when being adsorbed on Al terminal surfaces, shows in Mg2Si (211) faces and AlP
(100) when face is combined, with Mg, Si atom in AlP (100) face P terminal surface stackings.
Claims (2)
1. Mg in a kind of aluminium alloy2The characterizing method of Si phase atom stackings, it is characterised in that comprise the following steps：
Step 1: setting up three-dimensional super cell's atom model of forming core substrate, its size is N × N × N, wherein atom model lattice
Constant=unit cells constant × super cell's dimension, lattice when unit cells constant is forming core substrate unit cell minimum energy is normal
Number, super cell's dimension is the dimension minimum value for meeting computational accuracy requirement；
Step 2: according to lattice misfit topology degree, calculate mismatch it is smaller when the substrate and crystal face at Newly born phase formation interface, build
Vertical crystal face model；There are two kinds of way of stacking with Newly born phase crystal face in substrate crystal face：1) only comprising same in each atomic layer
Atom, that is, have different terminal surfaces；2) occurs atom not of the same race simultaneously in each atomic layer；
It is designated as respectively two in A, B, Newly born phase when substrate has two kinds of atoms in two kinds of different atomic time, substrate with Newly born phase
Plant atom and be designated as I, II respectively, substrate has following 4 kinds of situations when occurring interface cohesion with Newly born phase：
1) only include and also only included in same atom A or B, each atomic layer of Newly born phase crystal face in each atomic layer of substrate crystal face
Same atom I or II；
2) only included in each atomic layer of substrate crystal face and occur two kinds in same atom A or B, each atomic layer of Newly born phase simultaneously
Atom I and II；
3) occur simultaneously in each atomic layer of substrate crystal face in two kinds of atom As and B, each atomic layer of Newly born phase crystal face only comprising same
A kind of atom I or II；
4) occur occurring two kinds in two kinds of atom As and B, each atomic layer of Newly born phase simultaneously in each atomic layer of substrate crystal face simultaneously
Atom I and II；
Step 3: according to 4 kinds of situations of substrate listed in step 2 and Newly born phase interface cohesion, setting up the absorption of substrate crystal face
The Adsorption Model of Newly born phase atom, the Adsorption Model in the case of various combinations is as follows：
1) only include and also only included in same atom A or B, each atomic layer of Newly born phase crystal face in each atomic layer of substrate crystal face
Same atom I or II：
A. substrate crystal face is terminated with A atoms, and I atom in Newly born phase is adsorbed on an A atom；
B. substrate crystal face is terminated with A atoms, and II atom in Newly born phase is adsorbed on an A atom；
C. substrate crystal face is terminated with B atoms, and I atom in Newly born phase is adsorbed on a B atom；
D. substrate crystal face is terminated with B atoms, and II atom in Newly born phase is adsorbed on a B atom；
2) only included in each atomic layer of substrate crystal face and occur two kinds in same atom A or B, each atomic layer of Newly born phase simultaneously
Atom I and II：
E. substrate crystal face is terminated with A atoms, I, II atom each one in adsorbing Newly born phase simultaneously in the top of two A atoms respectively
It is individual；
F. substrate crystal face is terminated with B atoms, I, II atom each one in adsorbing Newly born phase simultaneously in the top of two B atoms respectively
It is individual；
3) occur simultaneously in each atomic layer of substrate crystal face in two kinds of atom As and B, each atomic layer of Newly born phase crystal face only comprising same
A kind of atom I or II：
G. I atom in Newly born phase is adsorbed on the A atoms of substrate crystal face；
H. II atom in Newly born phase is adsorbed on the A atoms of substrate crystal face；
I. I atom in Newly born phase is adsorbed on the B atoms of substrate crystal face；
J. II atom in Newly born phase is adsorbed on the B atoms of substrate crystal face；
4) occur occurring two kinds in two kinds of atom As and B, each atomic layer of Newly born phase simultaneously in each atomic layer of substrate crystal face simultaneously
Atom I and II：
K. each one of I, II atom in absorption Newly born phase is corresponded on substrate crystal face A and B atom respectively；
L. each one of II, I atom in absorption Newly born phase is corresponded on substrate crystal face A and B atom respectively；
M. each one of I, II atom in absorption Newly born phase is corresponded on two A atoms of substrate crystal face respectively；
N. each one of I, II atom in absorption Newly born phase is corresponded on two B atoms of substrate crystal face respectively；
Step 4: according to the energy of adsorption of each Adsorption Model in formula (1) calculation procedure three：
Εads=Ε0+Ε1-ΕT (1)
In formula (1), ΕadsRepresent energy of adsorption, Ε0Represent the gross energy of system when substrate does not have an adatom, Ε1Represent to inhale
The gross energy of attached atom, ΕTRepresent the gross energy of system after adatom；
Step 5: energy of adsorption is bigger, atom is more easily attracted on substrate crystal face, is adsorbed by comparing each Adsorption Model of the above
The way of stacking, is now characterized as below by the size of energy, it may be determined that way of stacking of the Newly born phase atom on substrate：
(1) substrate crystal face of the same race adsorbs the different atomic time, and the big atoms absorption of energy of adsorption, i.e. atom or the atomic layer exists
Preferential stacking on substrate；
(2) various substrates crystal face adsorbs atom of the same race, and energy of adsorption is bigger, show the atom it is easier it is preferential in the substrate crystal face or
Stacking on terminal surface；
(3) substrate crystal face of the same race adsorbs atom of the same race, when simply substrate answers position different with newborn alternate atom pair, atoms
By the big mode stacking of energy of adsorption；
(4) various substrates crystal face adsorbs different atomic time, the corresponding substrate of the larger model of energy of adsorption and newborn alternate boundary
Face is easier to be formed.
2. according to Mg in a kind of aluminium alloy described in claim 12The characterizing method of Si phase atom stackings, it is characterised in that：Step
All Adsorption Models that may be present described in three are set up according to the less interface of the mismatch calculated in step 2.
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| CN109101780A (en) * | 2018-07-24 | 2018-12-28 | 北京航空航天大学 | A method of evaluation rare earth atom and vacancy interact in nickel-base alloy bi-phase interface |
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| CN110824137A (en) * | 2019-10-10 | 2020-02-21 | 中国建筑材料科学研究总院有限公司 | Method and device for predicting crystallization order of silver film in low-emissivity glass on substrate |
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| CN110824137B (en) * | 2019-10-10 | 2022-03-11 | 中国建筑材料科学研究总院有限公司 | Method and device for predicting crystallization order of silver film in low-emissivity glass on substrate |
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| CN112000639A (en) * | 2020-07-24 | 2020-11-27 | 广东省材料与加工研究所 | Interface relation database construction method and device |
| CN112001063A (en) * | 2020-07-24 | 2020-11-27 | 广东省材料与加工研究所 | Interface mismatching degree calculation method and device |
| CN112001062A (en) * | 2020-07-24 | 2020-11-27 | 广东省材料与加工研究所 | Interface mismatching degree calculation method and device |
| CN112000637A (en) * | 2020-07-24 | 2020-11-27 | 广东省材料与加工研究所 | Interface relation database construction method and device |
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