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

Stavros Christopoulos; Konstantina Papadopoulou; Alexandros Konios; David Parfitt

doi:10.1016/j.commatsci.2021.110976

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

Stavros Christopoulos, Konstantina Papadopoulou, Alexandros Konios, David Parfitt

Staffordshire University

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

158 Downloads (Pure)

Abstract

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.

Original language	English
Article number	110976
Number of pages	5
Journal	Computational Materials Science
Volume	202
Early online date	5 Nov 2021
DOIs	https://doi.org/10.1016/j.commatsci.2021.110976
Publication status	Published - 1 Feb 2022

Bibliographical note

© 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

Funder

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.

Keywords

Bash
Castep
Crystallography
Defects
Hpc
Software
Tool
Computational Mathematics
Mechanics of Materials
General Computer Science
General Materials Science
General Physics and Astronomy
General Chemistry

ASJC Scopus subject areas

Mechanics of Materials
Computational Mathematics
Physics and Astronomy(all)
Chemistry(all)
Materials Science(all)
Computer Science(all)

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10.1016/j.commatsci.2021.110976

Post-PrintAccepted author manuscript, 699 KBLicence: CC BY-NC-ND

Cite this

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title = "DIMS: A tool for setting up defects and impurities CASTEP calculations",

abstract = "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{\textquoteright}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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N1 - © 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

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

Abstract

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Keywords

ASJC Scopus subject areas

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