应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » MS » 高熵合金的模型的问题？求助！！！
61/1返回列表
查看: 2219  |  回复: 5
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

tengyue333

铜虫 (初入文坛)

[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

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2015-05-12 11:00:49
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

tengyue333

铜虫 (初入文坛)
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].
赞一下(2人) 回复此楼
2楼2015-05-13 10:34:59
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

tengyue333

铜虫 (初入文坛)
好吧，自己找到了~~
赞一下(1人) 回复此楼
3楼2015-05-13 10:35:19
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

材料廖

木虫 (正式写手)
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！
赞一下 回复此楼
4楼2015-08-31 21:11:35
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

tengyue333

铜虫 (初入文坛)
Microstructures and properties of high-entropy alloys （Progress in Materials Science 61 (2014) 1–93）
SCI引用56次吧应该
赞一下 回复此楼
5楼2015-09-09 09:33:42
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

材料廖

木虫 (正式写手)
引用回帖:
5楼: Originally posted by tengyue333 at 2015-09-09 09:33:42
Microstructures and properties of high-entropy alloys （Progress in Materials Science 61 (2014) 1–93）
SCI引用56次吧应该

谢谢楼主

发自小木虫Android客户端
回复此楼
6楼2015-12-25 23:34:27
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 tengyue333 的主题更新
61/1返回列表
普通表情 龙 兔 虎 猫
信息提示
关闭
请填处理意见
关闭