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[求助]
高熵合金的模型的问题？求助！！！
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算高熵合金的各种性质，一共五种元素 我分别用了两个方法 1是应用虚拟晶格近似方法，优化成功了，但是结构无法算弹性常数，而且PDOS总有一种元素选不出来 2是用超胞后随机占位的方法，但是原子太多又算的太慢 到底应该如何建模型呢？求助各位神一样的大神~~~ |
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Among available predictive computational modeling techniques, the DFT method [249] is probably the most desirable technique to tackle multicomponent alloy systems, such as HEAs. The DFT calculations only require the atomic number and crystal structure as the input and yield electronic and cohesive properties of solids. The core concept of the electronic DFT provides an exact transformation of the electronic many-body problem into a set of many coupled single-electron problems, where each electron interacts with an effective potential related to the total charge density. An unlimited number of alloys can be ‘‘virtually’’ processed by computers, and only promising compositions that pass the screening criteria are chosen and passed onto experiments for verification. However, the challenge in dealing with disordered solid solution in DFT becomes intimidating when the system contains five or more components. Using the brute force approach to assemble tremendous amounts of atomic configurations due to random solid-solutions is not possible. To model disordered solid solutions using DFT methods, two popular techniques have been used. One is the special quasi-random structure (SQS) method [251,252]. Previously, SQS structures have been only applied to binary [253–255] and ternary alloys [256–258]. The SQS approach is to identify specially- designed small-unit-cell periodic structures that closely mimic the most relevant near-neighbor pair and multisite-correlation functions of random substitutional alloys. Therefore, developing SQS for 4-, 5-, and 6-component systems is necessary for HEAs. To the authors’ knowledge, Niu et al. have developed SQS FCC and HCP structures for quaternary alloys [247]. The other is the Korringa- Kohn-Rostocker-coherent potential approximation (KKR-CPA) [259,260] method, and it has been widely used to study the electronic structure, thermodynamic and elastic properties of disordered solids [261–268] but mainly limited to binary alloys, although a recent study [269] extends it to ternary alloys. Recently, Wang and Gao have applied the KKR-CPA method to study the cohesive, electronic and elastic properties of AlxCoCrCuFeNi alloys [270]. |
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