A New Anti-Alias Model of Ab Initio Calculations of the Generalized Stacking Fault Energy in Face-Centered Cubic Crystals

认领

导出

Link by DOI

反馈

作者信息关键词期刊信息基础信息归属信息摘要

成果类型：

期刊论文

作者：

Fan, Dawei;Zhang, Qingzhou;Fan, Touwen;He, Mengdong;Liu, Linghong

通讯作者：

Linghong Liu

作者机构：

[Zhang, Qingzhou; Fan, Dawei; Liu, Linghong] Cent South Univ Forestry & Technol, Hunan Prov Key Lab Mat Surface & Interface Sci & T, Changsha 410004, Peoples R China.

[Zhang, Qingzhou; Fan, Dawei; He, Mengdong; Liu, Linghong] Cent South Univ Forestry & Technol, Coll Sci, Changsha 410004, Peoples R China.

[Fan, Touwen] Hunan Inst Technol, Coll Sci, Hengyang 421002, Peoples R China.

通讯机构：

[Linghong Liu] H

Hunan Province Key Laboratory of Materials Surface and Interface Science and Technology, Central South University of Forestry and Technology, Changsha 410004, China<&wdkj&>College of Science, Central South University of Forestry and Technology, Changsha 410004, China<&wdkj&>Author to whom correspondence should be addressed.

语种：

英文

关键词：

generalized stacking fault energy;anti-alias method;first-principles calculations

期刊：

Crystals

ISSN：

2073-4352

年：

2023

卷：

期：

页码：

461-

DOI：

10.3390/cryst13030461

基金类别：

This work was supported by the National Natural Science Foundation of China (Nos. 51701243), the Hunan Provincial Natural Science Foundation of China (No. 2019JJ40544), the Excellent Youth Foundation of the Educational Committee of Hunan Provincial (No. 19B587), and the PhD Research Startup Foundation of the Central South University of Forestry and Technology (No. 2017YJ020). The numerical results in this paper have been computed on the supercomputing system of the National Supercomputing Center in Changsha.

机构署名：

本校为第一机构

院系归属：

理学院

摘要：

The anti-alias model is an effective method to calculate the generalized stacking fault energy of the hexagonal close-packed crystals, but it has not been applied to the face-centered cubic crystals due to two different stacking faults occurring in the supercell during the sliding process. Based on the symmetry of these two stacking faults and the existing single analytic formula of the generalized stacking fault energy, we successfully extend the anti-alias model to compute the generalized stacking fault energy of face-centered cubic crystals, and the common fcc metals Al, Ni, Ag and Cu are t...

反馈

产权有误：本人成果被他人认领

数据有误：数据基本信息有误

归属有误：成果的院系归属、机构署名归属有误

其他原因：

验证码：

看不清楚，换一个

确定

取消

成果认领

标题：

用户	作者	通讯作者	--
	请选择	请选择	--

确定

取消

A New Anti-Alias Model of Ab Initio Calculations of the Generalized Stacking Fault Energy in Face-Centered Cubic Crystals

反馈

成果认领

提示

该栏目需要登录且有访问权限才可以访问