On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials

被引：16
作者：
Baruffi, C. [1 ,2 ]
Brandl, C. [3 ]
机构：
[1] Ecole Polytech Fed Lausanne, Route Cantonale, CH-1015 Lausanne, Switzerland
[2] Karlsruhe Inst Technol, Inst Appl Mat, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany
[3] Univ Melbourne, Dept Mech Engn, Parkville, Vic 3010, Australia
来源：
ACTA MATERIALIA | 2021年 / 215卷
关键词：
Grain boundary; Diamond-cubic lattice; Semiconductors; Tersoff-type potential; CHEMICAL-VAPOR-DEPOSITION; STACKING-FAULT ENERGY; SCREW DISLOCATION; TIGHT-BINDING; THIN-FILMS; TILT; SILICON; CARBON; SEGREGATION; ALUMINUM;
D O I：
10.1016/j.actamat.2021.117055
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In nanocrystalline diamond thin films, the high grain boundary density and the associated grain boundary properties may dominate the overall material behavior. In the present work, we systematically investigate (111) twist grain boundaries in diamond carbon by using atomistic simulations with Tersoff-type potential. Our work reveals the relation between atomic scale grain boundary structure and bicrystallography, bond deformation, point defect population. A comparative study with diamond silicon highlights general trends in the grain boundary energy as a function of the misorientation. We predict a transition between glide-plane grain boundary position and shuffle-plane grain boundary with increasing misorientation in diamond cubic materials with a (111) twist grain boundary. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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页数：9
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