| 查看: 2278 | 回复: 5 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
高熵合金的模型的问题？求助！！！
|
||
|
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~~~ |
回复此楼» 猜你喜欢
286分人工智能专业请求调剂愿意跨考！
已经有8人回复
-
资源与环境 调剂申请(333分)
已经有5人回复
-
280求调剂
已经有12人回复
-
269专硕求调剂
已经有5人回复
-
求调剂院校信息
已经有3人回复
-
材料学硕301分求调剂
已经有7人回复
-
初试 317
已经有7人回复
-
一志愿211，0703化学310分求调剂
已经有3人回复
-
广西大学材料导师推荐
已经有5人回复
-
化学调剂
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 非晶合金及其高熵合金
已经有202人回复
- 求大神分享张勇的《非晶合金及其高熵合金》电子版不胜感激！！！
已经有7人回复
- fluent模拟梳齿密封的模型选择问题求助
已经有9人回复
- 要做课题了，哪位大神知道哪里可以融CuAlFeNiTiCr（原子比1:1:1:1：1）的高熵合金
已经有4人回复
- 求助一个相似与圆柱绕流模型的问题~新手求助
已经有4人回复
- 运动控制卡+伺服电机数学模型的问题求助
已经有13人回复
- 求助一个comsol简单模型的出错问题
已经有6人回复
- ansys 整体模型修改比例问题求助
已经有9人回复
- 求助关于Freundlich吸附等温模型计算最大吸附量的问题
已经有6人回复
- 重金求助-fluent-DO辐射模型中半透明壁面设置出现的奇怪问题
已经有7人回复
- 本人研一 老师做的课题是高熵合金 有人知道吗 进来谈谈
已经有20人回复
- 新手求助水质模型问题
已经有3人回复
- 【求助】有关Herry和Freundilch吸附模型的问题
已经有8人回复
- MS中建晶体模型问题求助
已经有10人回复
- 高分求助肿瘤小鼠模型问题
已经有5人回复
- 求助：UDF模型的编译问题
已经有15人回复
- 向CFX高手求助燃烧模型的问题
已经有9人回复
- 【求助】小鼠抑郁模型问题
已经有11人回复
- 【求助】运用BP神经网络训练材料本构模型的一个问题
已经有12人回复
- 【求助】有关fluent中DPM模型的模拟问题
已经有16人回复
|
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]. |
2楼2015-05-13 10:34:59
3楼2015-05-13 10:35:19
5楼2015-09-09 09:33:42
10