CN116705188A - Method for searching high-entropy alloy stable structure - Google Patents
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Abstract
The invention discloses a method for searching a high-entropy alloy stable structure, which relates to the technical field of computing materials for searching the high-entropy alloy stable structure, and comprises the following steps: the method comprises the steps of randomly exchanging positions of two atoms in a high-entropy alloy structure to obtain a first transient structure, calculating energy values of the first transient structure by adopting a molecular dynamics algorithm, randomly exchanging positions of the two atoms in the first transient structure to obtain a second transient structure, calculating the energy values of the second transient structure by adopting the molecular dynamics algorithm, replacing the first transient structure by using the second transient structure through a probability value determined by a Markov chain of a Monte Carlo Markov chain algorithm in the process of continuously comparing the energy values of the first transient structure with the energy values of the second transient structure, and searching the high-entropy alloy structure of a steady-state structure. The method can effectively establish a structure capable of reflecting the real state of the atomic arrangement inside the high-entropy alloy.
Description
Technical Field
The invention relates to the technical field of computing materials for searching high-entropy alloy stable structures, in particular to a method for searching high-entropy alloy stable structures.
Background
The high-entropy alloy is used as a novel multi-principal element solid solution alloy, has complex components, is globally disordered, has multi-principal element effect, and has excellent comprehensive properties such as high strength, high hardness, high wear resistance, high toughness, corrosion resistance, wear resistance and the like, so that the high-entropy alloy is expected to be a very promising reactor structural material.
Because of the "lattice distortion effect" of high-entropy alloys, many models and methods developed from traditional metal material research have not been suitable for describing various behaviors of high-entropy alloys, and for high-entropy alloy systems, whether the structure is constructed or the description and prediction of structural features, new theoretical models and calculation methods are required to be developed to solve new phenomena and new problems that may occur.
Disclosure of Invention
The present invention aims to solve at least one of the technical problems existing in the prior art. To this end, the invention proposes a method for searching a stable structure of a high-entropy alloy, comprising:
randomly exchanging the positions of two atoms in the high-entropy alloy structure to obtain a first transient structure, and calculating the energy value of the first transient structure by adopting a molecular dynamics algorithm;
randomly exchanging the positions of two atoms in the first transient structure to obtain a second transient structure, and calculating the energy value of the second transient structure by adopting a molecular dynamics algorithm;
and in the process of continuously comparing the energy value of the first transient structure with the energy value of the second transient structure, replacing the first transient structure by the second transient structure through the probability value determined by the Monte Carlo Markov chain algorithm, and searching the high-entropy alloy structure of the steady-state structure.
Further, before randomly exchanging the positions of the two atoms in the high-entropy alloy structure, the method further comprises:
and establishing a random initial state structure of the high-entropy alloy structure by using molecular modeling software.
Further, in a process of continuously comparing the energy value of the first transient structure with the energy value of the second transient structure, replacing the first transient structure by the second transient structure through the probability value determined by the Monte Carlo Markov chain algorithm, and searching the high-entropy alloy structure of the steady-state structure, wherein the method comprises the following steps:
if the energy value of the first transient structure is larger than the energy value of the second transient structure, replacing the first transient structure with the second transient structure by using the probability calculated by the Markov chain Monte Carlo algorithm, and outputting the searched second transient structure and energy value;
if the energy value of the second transient structure is larger than that of the first transient structure, discarding the second transient structure, and continuously exchanging the positions of two atoms of the first transient structure, and searching the second transient structure until the high-entropy alloy structure of the steady-state structure is searched.
Further, randomly exchanging the positions of two atoms in the high-entropy alloy structure, obtaining a first transient structure includes:
randomly selecting the positions of two atoms in the constructed initial structure;
the positions of the two atoms are exchanged to obtain a first transient structure.
Further, a calculation formula of the probability calculated by the Markov chain Monte Carlo algorithm comprises:
p＝exp(-ΔE/k B T)
wherein, the probability value calculated by the p Markov chain Monte Carlo algorithm, delta E represents the energy difference between the first transient structure and the second transient structure, T represents the temperature value of the second transient structure, and k B Representing the boltzmann factor.
Further, after searching the high-entropy alloy structure of the steady-state structure, the method further comprises:
performing sequence parameter analysis on atoms in the high-entropy alloy with the steady-state structure;
if the sequence parameter analysis value approaches zero, judging that the high-entropy alloy has no atomic segregation phenomenon;
otherwise, judging that the high-entropy alloy has the atomic segregation phenomenon.
The embodiment of the invention provides a method for searching a high-entropy alloy stable structure, which has the following beneficial effects compared with the prior art:
the invention provides a method for searching a high-entropy alloy stable structure, which is used for combining molecular dynamics and a Monte Carlo method, and rapidly searching the high-entropy alloy defect stable structure through a Markov chain, so that a structure capable of reflecting the real state of the internal atomic arrangement of the high-entropy alloy can be effectively established.
Drawings
In order to more clearly illustrate the technical solution of the present invention, the following description will make a brief introduction to the drawings used in the description of the embodiments or the prior art. It should be apparent that the drawings in the following description are only some embodiments of the present invention, and that other drawings can be obtained from these drawings without inventive effort to those of ordinary skill in the art.
FIG. 1 is a flow chart of the present invention;
FIG. 2 is a diagram of the present invention for establishing an initial random state of a high entropy alloy using atom sk;
FIG. 3 is a Monte Carlo step number-structure total energy relationship of the high entropy alloy FeNiCrCo alloy of the present invention;
FIG. 4 shows a steady-state structure of the final high-entropy alloy obtained by calculating the high-entropy alloy FeNiCrCo alloy according to the invention through a Markov chain Monte Carlo algorithm and a molecular dynamics algorithm;
FIG. 5 shows the SRO parameters between the different components of the bulk material FeNiCrCo of the present invention.
Detailed Description
The following description of the embodiments of the present invention will be made clearly and completely with reference to the accompanying drawings, in which it is apparent that the embodiments described are only some embodiments of the present invention, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
The present specification provides method operational steps as described in the examples or flowcharts, but may include more or fewer operational steps based on conventional or non-inventive labor. When implemented in a real system or server product, the methods illustrated in the embodiments or figures may be performed sequentially or in parallel (e.g., in a parallel processor or multithreaded environment).
FIG. 1 is a flow chart of the present invention, as shown in FIG. 1, the method includes:
s101, randomly exchanging positions of two atoms in a high-entropy alloy structure to obtain a first transient structure, and calculating an energy value of the first transient structure by adopting a molecular dynamics algorithm;
it should be noted that, since the high-entropy alloy is an alloy formed by five or more metals in equal or approximately equal amounts, the high-entropy alloy may have many ideal properties, and is therefore considered to be important in material science and engineering, and the main metal components in the conventional alloy may be only one to two, for example, iron is used as a base, and trace elements are added to improve the characteristics of the alloy, so that the alloy mainly composed of iron is obtained, and in the conventional concept, if the metal types added in the alloy are more, the material of the alloy is embrittled, but the high-entropy alloy is different from the conventional alloy, and various metals are not embrittled, so that the alloy is a new material.
Molecular dynamics is a comprehensive technology combining physics, mathematics and chemistry, and is a set of molecular simulation methods, which mainly rely on Newton mechanics to simulate the movement of a molecular system, so as to extract samples in a system consisting of different states of the molecular system, calculate the configuration integral of the system, and further calculate the thermodynamic quantity and other macroscopic properties of the system based on the result of the configuration integral.
The molecular dynamics can be simulated by utilizing isothermal and isobaric NPT, micro regular ensemble NVE, isothermal and isovolumetric NVT and other ensemble modules in the molecular modeling software LAMMPS software, and can also be simulated by using molecular modeling software ATOMSK, which is a thermodynamic calculation method based on Newton mechanics determination theory, has higher accuracy and effectiveness in macroscopic property calculation compared with the Monte Carlo method, and can be widely applied to various fields of physics, chemistry, biology, materials, medicine and the like.
It should be noted that, in the present invention, the old transient energy value is only related to the sequence, and the structure of the high-entropy alloy has no new and old differences.
S102, randomly exchanging positions of two atoms in the first transient structure to obtain a second transient structure, and calculating an energy value of the second transient structure by adopting a molecular dynamics algorithm;
it should be noted that the new transient energy value in the present invention is only related to the sequence, and the structure of the high-entropy alloy has no new or old part.
S103, replacing the first transient structure by the second transient structure through the probability value determined by the Monte Carlo Markov chain algorithm in the process of continuously comparing the energy value of the first transient structure with the energy value of the second transient structure, and searching the high-entropy alloy structure of the steady-state structure.
It should be noted that, the searching for the steady-state structure is not completed at one time, two atoms need to be randomly exchanged continuously to obtain a new structure, the new structure is not necessarily a transient structure, all new structures generated in the middle before the high-entropy alloy structure after the final steady-state structure is determined are called transient structures, and the new structure and the first transient structure are not one state structure, but two transient structures before and after two atoms are randomly exchanged are called a first transient structure and a second transient structure respectively.
In one possible embodiment, before randomly exchanging the positions of the two atoms in the high-entropy alloy structure, further comprising:
and establishing a random initial state structure of the high-entropy alloy structure by using molecular modeling software.
In an embodiment provided by the present invention, molecular modeling software includes: LAMMPS, GROMACS, NAMD, AMBER, wherein LAMMPS is a widely used molecular dynamics simulation software, can be used to simulate the structure and properties of various materials, such as metals, polymers, nanoparticles, etc., and has high scalability and flexibility, and can perform parallel computation and custom code development, with the disadvantage of requiring a certain programming knowledge to use and customize.
ATOMSK (The Swiss-army knife of atomic simulations) is a very excellent molecular modeling software, can be used as a substitute software for MS and LAMMPS self-command modeling, and can be used in linux, mac, windows systems.
In the invention, an initial value is input into an ATOMSK system to generate an initial state structure of the high-entropy alloy, the position states of all atoms in the initial state structure are random, as shown in figure 2, figure 2 shows that the initial random state of the high-entropy alloy is established by utilizing the atom, and the high-entropy alloy is FeNiCrCo alloy in the figure.
In one possible embodiment, during the continuous comparison of the energy value of the first transient structure with the energy value of the second transient structure, the probability value determined by the monte carlo markov chain algorithm replaces the first transient structure with the second transient structure, searching for the high entropy alloy structure of the steady state structure, comprising:
if the energy value of the first transient structure is larger than the energy value of the second transient structure, replacing the first transient structure with the second transient structure by using the probability calculated by the Markov chain Monte Carlo algorithm, and outputting the searched second transient structure and energy value;
if the energy value of the second transient structure is larger than that of the first transient structure, discarding the second transient structure, and continuously exchanging the positions of two atoms of the first transient structure, and searching the second transient structure until the high-entropy alloy structure of the steady-state structure is searched.
In the embodiment provided by the invention, in the process of obtaining the balanced structure of the FeNiCrCo alloy by combining a Monte Carlo Markov chain algorithm with a molecular dynamics algorithm, the positions of two atoms in any structure are required to be randomly exchanged, and the energy difference of the transient structure at the two positions is calculated, if the energy difference delta E <0, the stability of the first transient structure is higher than that of the second transient structure, at the moment, the second transient structure is refused to be replaced, the first transient structure is unchanged, the two atoms in the random exchange structure are continued to obtain the second transient structure, if the energy difference delta E >0 of the first transient structure and the second transient structure is calculated, the stability of the second transient structure is higher than that of the first transient structure, the first transient structure is replaced by the probability value determined by the Markov chain Monte Carlo algorithm, the total energy of the structure gradually converges to a stable value as the search progresses, the structure of the high-entropy alloy is in the steady structure, and the final steady structure obtained by MC-MD calculation of the high-entropy alloy FeNiCrCo alloy is shown in FIG. 4.
In one possible embodiment, randomly exchanging the positions of two atoms in the high entropy alloy structure, obtaining the first transient structure comprises:
randomly selecting the positions of two atoms in the constructed initial structure;
the positions of the two atoms are exchanged to obtain a first transient structure.
In the embodiment provided by the invention, the first transient structure is determined starting from a state structure obtained after randomly exchanging the positions of two atoms.
In one possible implementation, the probability value calculation formula determined by the markov chain monte carlo algorithm includes:
p＝exp(-ΔE/k B T)
wherein p represents a probability value calculated by adopting a Markov chain Monte Carlo algorithm, delta E represents an energy difference value between a first transient structure and a second transient structure, T represents a temperature value of the second transient structure, and k represents a temperature value of the second transient structure B Representing the boltzmann factor.
In the embodiment provided by the invention, the Monte Carlo Markov chain algorithm is to construct a proper Markov chain to sample and use the Monte Carlo method to carry out integral calculation, since the Markov chain can converge to a smooth distribution, the smooth state can be reached after the chain is operated for a long enough time by establishing a Markov chain with T as the smooth distribution, the value of the Markov chain is equivalent to the sample extracted in the distribution T (x), the method of carrying out random simulation by using the Markov chain is the Markov chain Monte Carlo algorithm, the Markov chain Monte Carlo algorithm comprises two processes, the first process refers to the Monte Carlo process to solve the calculation problem by using random numbers (random sampling), the posterior distribution is meant as a random sample generator in MC, the sample is generated by using the Markov chain, and then the calculation problem of interest such as feature number prediction is estimated by the samples; the second MC is the key to this method because in the first MC it is seen that random samples need to be generated using a posterior distribution, but the posterior distribution is too complex, and when the samples are independent, the sample mean will converge to the desired value using the law of large numbers, and if the resulting samples are not independent, sampling is performed by means of a Markov Chain, and the concept of smooth distribution of Markov Chain is used to achieve sampling of complex posterior distribution.
In the present invention, p=exp (- Δe/k) is used B T) performing a probability calculation that the high-entropy alloy is accepted in the low-energy state. .
In one possible embodiment, after searching for the high-entropy alloy structure of the steady-state structure, further comprising:
performing sequence parameter analysis on atoms in the high-entropy alloy with the steady-state structure;
if the sequence parameter analysis value approaches zero, judging that the high-entropy alloy has no atomic segregation phenomenon;
otherwise, judging that the high-entropy alloy has the atomic segregation phenomenon.
In the examples provided herein, to determine if an element enrichment phenomenon has occurred in the FeNiCrCo alloy, the Warren-Cowley Short Range Order (SRO) parameter of FeNiCrCo is calculated and used to evaluate the local order, the SRO parameter is defined as follows:
wherein alpha is A-B Is SRO parameter, P of binary A-B system A-B Is the probability of finding a type B atom from the first neighbor of a type a atom, c B Is the proportion of type B atoms in the steady state structure.
The above formula describes the case where two elements are included in the system, so for a steady state structure of N types of atoms, there isSRO parameters, when alpha A-B Near zero, the steady state structure is in a completely random state, indicating that there is no atomic segregation phenomenon, if the parameter is positive, it indicates that the a-B pairing probability is smaller than that of the completely random structure, and if the parameter is negative, it indicates that the a-B pairing probability is increased, which means that the B type atoms precipitate around the a type atoms, and there is an atomic segregation phenomenon, and fig. 5 shows SRO parameters between different elements in the FeNiCrCo of the steady state structure.
The method is used for determining the state structure of the high-entropy alloy adopted in the subsequent test, if no atom segregation phenomenon exists, the random-generated initial-state high-entropy alloy structure is directly adopted in the test, and if the atom segregation phenomenon exists, the steady-state high-entropy alloy structure is directly adopted in the test.
It is noted that relational terms such as first and second, and the like are used solely to distinguish one entity or action from another entity or action without necessarily requiring or implying any actual such relationship or order between such entities or actions. Moreover, the terms "comprises," "comprising," or any other variation thereof, are intended to cover a non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements does not include only those elements but may include other elements not expressly listed or inherent to such process, method, article, or apparatus. Without further limitation, an element defined by the phrase "comprising one … …" does not exclude the presence of other like elements in a process, method, article, or apparatus that comprises the element.
In this specification, each embodiment is described in a related manner, and identical and similar parts of each embodiment are all referred to each other, and each embodiment mainly describes differences from other embodiments. In particular, for system embodiments, since they are substantially similar to method embodiments, the description is relatively simple, as relevant to see a section of the description of method embodiments.
The foregoing description is only of the preferred embodiments of the present invention and is not intended to limit the scope of the present invention. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present invention are included in the protection scope of the present invention.
Claims (6)
1. A method of searching for a stable structure of a high entropy alloy, comprising:
randomly exchanging the positions of two atoms in the high-entropy alloy structure to obtain a first transient structure, and calculating the energy value of the first transient structure by adopting a molecular dynamics algorithm;
randomly exchanging the positions of two atoms in the first transient structure to obtain a second transient structure, and calculating the energy value of the second transient structure by adopting a molecular dynamics algorithm;
and in the process of continuously comparing the energy value of the first transient structure with the energy value of the second transient structure, replacing the first transient structure by the second transient structure through the probability value determined by the Monte Carlo Markov chain algorithm, and searching the high-entropy alloy structure of the steady-state structure.
2. The method of searching for a stable structure of a high entropy alloy according to claim 1, further comprising, prior to randomly exchanging the positions of two atoms in the high entropy alloy structure:
and establishing a random initial state structure of the high-entropy alloy structure by using molecular modeling software.
3. The method for searching for a stable structure of a high-entropy alloy according to claim 1, wherein the searching for the stable structure of the high-entropy alloy by replacing the first transient structure with the second transient structure by the probability value determined by the monte carlo markov chain algorithm during the constant comparison of the energy value of the first transient structure with the energy value of the second transient structure comprises:
if the energy value of the first transient structure is larger than the energy value of the second transient structure, replacing the first transient structure with the second transient structure by using the probability calculated by the Markov chain Monte Carlo algorithm, and outputting the searched second transient structure and energy value;
if the energy value of the second transient structure is larger than that of the first transient structure, discarding the second transient structure, and continuously exchanging the positions of two atoms of the first transient structure, and searching the second transient structure until the high-entropy alloy structure of the steady-state structure is searched.
4. The method of claim 1, wherein randomly exchanging the positions of two atoms in the high-entropy alloy structure to obtain the first transient structure comprises:
randomly selecting the positions of two atoms in the constructed initial structure;
the positions of the two atoms are exchanged to obtain a first transient structure.
5. A method of searching for a stable structure of a high entropy alloy as claimed in claim 3, wherein the calculation formula of the probability calculated by the markov chain monte carlo algorithm comprises:
p＝exp(-ΔEk B T)
wherein, the probability value calculated by the p Markov chain Monte Carlo algorithm, delta E represents the energy difference between the first transient structure and the second transient structure, T represents the temperature value of the second transient structure, and k B Representing the boltzmann factor.
6. The method of searching for a stable structure of a high-entropy alloy according to claim 1, further comprising, after searching for the stable structure of the high-entropy alloy:
performing sequence parameter analysis on atoms in the high-entropy alloy with the steady-state structure;
if the sequence parameter analysis value approaches zero, judging that the high-entropy alloy has no atomic segregation phenomenon;
otherwise, judging that the high-entropy alloy has the atomic segregation phenomenon.
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