DIMS: A tool for setting up defects and impurities CASTEP calculations

被引：10
作者：
Christopoulos, Stavros-Richard G. [1 ]
Papadopoulou, Konstantina A. [1 ]
Konios, Alexandros [2 ]
Parfitt, David [1 ]
机构：
[1] Coventry Univ, Fac Engn Environm & Comp, Priory St, Coventry CV1 5FB, W Midlands, England
[2] Staffordshire Univ, Sch Digital Technol & Arts, Stoke On Trent, Staffs, England
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2022年 / 202卷
关键词：
Software; Bash; Defects; Tool; Crystallography; Castep; Hpc;
D O I：
10.1016/j.commatsci.2021.110976
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In the present study, we introduce a new tool for calculating the properties of different crystallographic structures, either pure or with defects. The proposed software's three different modes regarding the inputs it accepts, i.e., automatic, semi-automatic and manual, are explained. Vacancies, anti-sites, interstitials and dopants can be processed, in any number of combinations. In addition, research studies where the tool has been already applied are provided. Finally, we describe the advantages of the proposed tool regarding mass calculations, time management and human error, and we showcase, through the means of performance analysis, its weak and strong points using two case studies.
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页数：5
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