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

Christopoulos, S-RG, Papadopoulou, KA, Konios, A ORCID: https://orcid.org/0000-0001-5281-1911 and Parfitt, D, 2022. DIMS: a tool for setting up defects and impurities CASTEP calculations. Computational Materials Science, 202: 110976. ISSN 0927-0256

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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.

Item Type:	Journal article
Publication Title:	Computational Materials Science
Creators:	Christopoulos, S.-R.G., Papadopoulou, K.A., Konios, A. and Parfitt, D.
Publisher:	Elsevier BV
Date:	1 February 2022
Volume:	202
ISSN:	0927-0256
Identifiers:	Number Type 10.1016/j.commatsci.2021.110976 DOI 1618431 Other
Divisions:	Schools > School of Science and Technology
Record created by:	Laura Ward
Date Added:	15 Nov 2022 09:15
Last Modified:	15 Nov 2022 09:15
URI:	https://irep.ntu.ac.uk/id/eprint/47395

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