Computational study of <11¯00> symmetric tilt grain boundaries in Mg and Ti. (December 2015)

• Record Type: Journal Article
• Authors: Ni, Chang; Ding, Hong; Asta, Mark; Jin, Xuejun
• Is Part Of: Scripta materialia. Volume 109(2015)
• Page Start: 94
• Page End: 99
• Publication Date: 2015-12
• Subjects: Grain boundary energy -- Grain boundary structure -- Molecular dynamics -- Magnesium -- Titanium; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2015.07.028
• Languages: English
• ISSNs: 1359-6462

Abstract

Graphical abstract: Abstract: The energetics of < 1 1 ¯ 0 0 > symmetric tilt grain boundaries in Magnesium and Titanium was studied based on semiempirical interatomic potential model. For both metals, similar trends of grain boundary energy as a function of tilt angle were observed. Our calculations suggested that the { 1 1 2 ¯ 3 } twin boundary is a cusp in the energy versus misorientation plot, and we demonstrated a unique crystallographic reorientation for { 1 1 2 ¯ 6 } twin structures. Structure preferences of several twin boundaries were further confirmed with density-functional-theory calculations.