On the Formation and Multiplicity of Si [001] Small Angle Symmetric Tilt Grain Boundaries: Atomistic Simulation of Directional Growth

被引：3

作者：

Tang, Changxin ^{[1
]}

Wan, Wei ^{[1
,2
]}

Huang, Lifang ^{[3
]}

He, Rencai ^{[4
]}

Zhou, Lang ^{[1
]}

机构：

[1] Nanchang Univ, Inst Photovolta, Nanchang 330031, Peoples R China

[2] Nanchang Univ, Inst Adv Study, Nanchang 330031, Peoples R China

[3] Nanchang Jiaotong Inst, Nanchang 330031, Peoples R China

[4] Agr Technol Extens Ctr Jiangxi Prov, Nanchang, Jiangxi Provinc, Peoples R China

来源：

CRYSTAL GROWTH & DESIGN | 2022年 / 22卷 / 12期

基金：

中国国家自然科学基金;

关键词：

MONO-LIKE SILICON; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; EMPIRICAL POTENTIALS; TIGHT-BINDING; CUBIC METALS; FCC; RECOMBINATION; DISLOCATIONS; SEGREGATION;

D O I：

10.1021/acs.cgd.2c01046

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Grain boundary (GB) is the fundamental issue enabling the high performance of multicrystalline materials. However, structural multiplicity within some macroscopic GB characters may significantly affect their microscopic properties. In this paper, the natural formation process of a Si [001] small angle (1.15 degrees) symmetric tilt GB is reproduced via molecular dynamics, where we find three dislocation types and six GB-dislocation structures. The dislocations are observed as the sink of defects during the GB formation, and their formation probabilities are strongly correlated with the elastic strain energy. For more potential structural multiplicity, a lower misorientation angle is energetically favorable. The validity of our results is confirmed by the continuum theory.

引用

页码：7491 / 7500

页数：10

共 45 条

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