Ab initio study of ⟨111⟩ {110} superdislocation properties in B2-MgRE (RE = La-Er) intermetallics

被引：7

作者：

Ma, Li ^{[1
]}

Pan, Rong-Kai ^{[1
]}

Fan, Tou-Wen ^{[2
]}

Tang, Bi-Yu ^{[1
,2
]}

Peng, Li-Ming ^{[3
]}

Ding, Wen-Jiang ^{[3
]}

机构：

[1] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

[2] Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China

[3] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Light Alloy Net Forming Natl Engn Res Ctr, Shanghai 200030, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 69卷

关键词：

Generalized stacking fault energy; Dislocation; Peierls-Nabarro model; MgRE intermetallics; Peierls stress; TOTAL-ENERGY CALCULATIONS; STACKING-FAULT ENERGY; PEIERLS-NABARRO MODEL; CORE STRUCTURE; DISLOCATION PROPERTIES; MECHANICAL-PROPERTIES; ELASTIC-CONSTANTS; 1ST-PRINCIPLES; STABILITIES; PEROVSKITE;

D O I：

10.1016/j.commatsci.2012.11.064

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structures and properties of < 111 >{110} superdislocations in B2-MgRE (RE = La-Er) intermetallics are investigated using the Peierls-Nabarro model in combination with generalized stacking fault (GSF) energies. The results demonstrate that the < 111 >{110} superdislocations in B2-MgRE have dissociated into two collinear partials bound to anti-phase boundary. For the same material system, the dislocation dissociated width of screw is narrower than that of edge, while the Peierls energy and stress are larger. With increasing of atomic number, the dislocation dissociated width, Peierls energy and stress in B2-MgRE decrease for both early lanthanides from La to Sm and late lanthanides from Eu to Er. Furthermore, the results of Peierls-Nabarro model show that both stable and unstable GSF energies have important influence on the Peierls energy and stress. With increasing of the ratio of stable GSF energy to unstable GSF energy, the Peierls energy and stress decrease. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：168 / 172

页数：5

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