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高熵合金的模型的问题?求助!!!

作者 tengyue333
来源: 小木虫 250 5 举报帖子
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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~~~ 返回小木虫查看更多

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  • tengyue333

    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],

  • tengyue333

    好吧,自己找到了~~

  • 材料廖

    引用回帖:
    2楼: Originally posted by tengyue333 at 2015-05-13 10:34:59
    Among available predictive computational modeling techniques, the DFT method  is probably
    the most desirable technique to tackle multicomponent alloy systems, such as HEAs. The DFT calculations
    onl ...

    请问楼主,这个是那篇文献里的呢?最近也在做高熵合金,求告知~谢谢!

  • tengyue333

    Microstructures and properties of high-entropy alloys (Progress in Materials Science 61 (2014) 1–93)
    SCI引用56次吧应该

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