A Novel Interstitial Site in Binary Rock-Salt Compounds.

ABSTRACT: The energetic and mechanical stability of interstitial point defects in binary rock-salt materials were studied using the first-principles method. A novel, stable, and energetically competitive interstitial site (base-interstitial) was identified for anion interstitials in rock-salts. The formation energies of base-interstitial defects were compared with well-explored tetrahedral (body-interstitial) and split interstitials and were found to be energetically highly competitive. For alkali halides and silver bromide, the lowest formation energies are associated with the base-interstitial site and the <110> split interstitial, which are therefore the predominant interstitial sites. However, split interstitials were found to be the energetically preferred configuration in metal monochalc

SUBMITTER: Mishra N 

PROVIDER: S-EPMC9457209 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature