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Revisiting the structures and energies of silicon 〈110〉 symmetric tilt grain boundaries

Published online by Cambridge University Press:  08 January 2019

Liang Wang ,
Wenshan Yu Open the ORCID record for Wenshan Yu [Opens in a new window]  and
Shengping Shen
Liang Wang
Affiliation:
State Key Laboratory for Strength and Vibration of Mechanical Structures, Shaanxi Engineering Laboratory for Vibration Control of Aerospace Structures, School of Aerospace Engineering, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Wenshan Yu*
Affiliation:
State Key Laboratory for Strength and Vibration of Mechanical Structures, Shaanxi Engineering Laboratory for Vibration Control of Aerospace Structures, School of Aerospace Engineering, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Shengping Shen*
Affiliation:
State Key Laboratory for Strength and Vibration of Mechanical Structures, Shaanxi Engineering Laboratory for Vibration Control of Aerospace Structures, School of Aerospace Engineering, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
*
a)Address all correspondence to these authors. e-mail: wenshan@mail.xjtu.edu.cn
b)e-mail: sshen@mail.xjtu.edu.cn
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Abstract

Atomistic simulations of 18 silicon 〈110〉 symmetric tilt grain boundaries are performed using Stillinger Weber, Tersoff, and the optimized Modified Embedded Atom Method potentials. We define a novel structural unit classification through dislocation core analysis to characterize the relaxed GB structures. GBs with the misorientation angle θ ranging from 13.44° to 70.53° are solely composed of Lomer dislocation cores. For GBs with θ less than but close to 70.53°, GB ‘step’ appears and the equilibrated states with lowest GB energies can be attained only when such GB ‘step’ is located in the middle of each single periodic GB structure. For the misorientation angles in the range of 93.37° ≤ θ ≤ 148.41°, GB structures become complicated since they contain multiple types of dislocation cores. This work not only facilitates the structural characterization of silicon 〈110〉 STGBs, but also may provide new insights into mirco-structure design in multicrystalline silicon.

Keywords

grain boundarystructural unitsdislocationsilicon
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 6 , 28 March 2019 , pp. 1021 - 1033
Copyright
Copyright © Materials Research Society 2019 

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