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剪切耦合晶界迁移的基本机制。

Elementary mechanisms of shear-coupled grain boundary migration.

机构信息

Centre d'Elaboration de Matériaux et d'Etudes Structurales, CNRS UPR 8011, 29 rue Jeanne Marvig, BP 94347, 31055 Toulouse cedex 4, France.

出版信息

Phys Rev Lett. 2013 Jun 28;110(26):265507. doi: 10.1103/PhysRevLett.110.265507.

DOI:10.1103/PhysRevLett.110.265507
PMID:23848899
Abstract

A detailed theoretical study of the elementary mechanisms occurring during the shear-coupled grain boundary (GB) migration at low temperature is performed focusing on both the energetic and structural characteristics. The migration of a Σ13(320) GB in a copper bicrystal in response to external shear displacements is simulated using a semiempirical potential. The minimum energy path of the shear-coupled GB migration is computed using the nudge elastic band method. The GB migration occurs through the nucleation and motion of GB steps identified as disconnections. Energy barriers for the GB and disconnection migrations are evaluated.

摘要

针对低温下剪切耦合晶界（GB）迁移过程中的基本机制，进行了详细的理论研究，重点研究了能量和结构特征。利用半经验势模拟了铜双晶中Σ13(320)GB在外力剪切位移作用下的迁移。采用推斥弹性带法计算了剪切耦合晶界迁移的最小能量路径。晶界迁移是通过晶界台阶的形核和运动来实现的，这些台阶被确定为不连续。评估了晶界和不连续迁移的能垒。

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1
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Phys Rev Lett. 2013 Jun 28;110(26):265507. doi: 10.1103/PhysRevLett.110.265507.
2
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Nat Commun. 2017 Nov 24;8(1):1764. doi: 10.1038/s41467-017-01889-3.
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8
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9
The antisymmetry of distortions.畸变的反对称性。
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10
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