Regular Article

Effect of nonmetallic solutes on the stability of {10–12} tension twin boundary of zirconium: a first-principles study

¹ The First Sub-Institute, Nuclear Power Institute of China, Chengdu, Sichuan 610005, P.R. China
² College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P.R. China
³ National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu, Sichuan 610041, P.R. China

^a e-mail: haoyunjiuzhe2008@126.com

Received: 27 January 2019
Received in final form: 27 March 2019
Published online: 12 June 2019

Abstract

Effect of nonmetallic solutes on {10–12} tension twin boundary (TB) are investigated using first-principles calculations. Fourteen kinds of interstitial sites near the {10–12} tension TB for four nonmetallic solutes such as C, N, O, and H are considered. The results show that the C and O atoms are much easier to segregate from the {10–12} tension TB to the octahedral site 1, causing the {10–12} tension TB more stable. The N atom is much easier to segregate from the {10–12} tension TB to the octahedral site 4, causing the {10–12} tension TB more stable. The H atom is much easier to segregate from the {10–12} tension TB to these 14 interstitial positions, causing the {10–12} tension TB more stable. The effect of C, N, or O atom on the stability of {10–12} tension TB is greater than that of H atom.