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tengyue333銅蟲(chóng) (初入文壇)
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[求助]
高熵合金的模型的問(wèn)題？求助�。�！
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算高熵合金的各種性質(zhì)，一共五種元素 我分別用了兩個(gè)方法 1是應(yīng)用虛擬晶格近似方法，優(yōu)化成功了，但是結(jié)構(gòu)無(wú)法算彈性常數(shù)，而且PDOS總有一種元素選不出來(lái) 2是用超胞后隨機(jī)占位的方法，但是原子太多又算的太慢 到底應(yīng)該如何建模型呢？求助各位神一樣的大神~~~ |
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tengyue333
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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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tengyue333
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