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

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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 languageEnglish
Article number110976
JournalComputational Materials Science
Volume202
Early online date5 Nov 2021
DOIs
Publication statusPublished - 1 Feb 2022

Bibliographical note

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.

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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