TY - JOUR
T1 - DIMS
T2 - A tool for setting up defects and impurities CASTEP calculations
AU - Christopoulos, Stavros Richard G.
AU - Papadopoulou, Konstantina A.
AU - Konios, Alexandros
AU - Parfitt, David
N1 - Funding Information:
Konstantina Papadopoulou acknowledges support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation , a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/2/1
Y1 - 2022/2/1
N2 - 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.
AB - 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.
KW - Bash
KW - Castep
KW - Crystallography
KW - Defects
KW - Hpc
KW - Software
KW - Tool
UR - http://www.scopus.com/inward/record.url?scp=85118539164&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2021.110976
DO - 10.1016/j.commatsci.2021.110976
M3 - Article
AN - SCOPUS:85118539164
VL - 202
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
M1 - 110976
ER -