Non-equilibrium atomic simulation for Frenkel–Kontorova model with moving dislocation at finite temperature

doi:10.1088/1674-1056/abaed4

中国物理B ›› 2020, Vol. 29 ›› Issue (11): 110501-.doi: 10.1088/1674-1056/abaed4

Baiyili Liu(刘白伊郦)¹, Shaoqiang Tang(唐少强)²^,†()

收稿日期:2020-07-15 修回日期:2020-08-04 接受日期:2020-08-13 出版日期:2020-11-05 发布日期:2020-11-03

Non-equilibrium atomic simulation for Frenkel–Kontorova model with moving dislocation at finite temperature

Baiyili Liu(刘白伊郦)¹ and Shaoqiang Tang(唐少强)^{2, †}

1 School of Physics and Electronic Engineering, Centre for Computational Sciences, Sichuan Normal University, Chengdu 610066, China
2 HEDPS and LTCS, College of Engineering, Peking University, Beijing 100871, China

Received:2020-07-15 Revised:2020-08-04 Accepted:2020-08-13 Online:2020-11-05 Published:2020-11-03
Contact: ^†Corresponding author. E-mail: maotang@pku.edu.cn
Supported by:
the National Natural Science Foundation of China (Grant Nos. 11890681, 11832001, and 11988102).

摘要/Abstract

Abstract:

We apply the heat jet approach to realize atomic simulations at finite temperature for a Frenkel–Kontorova chain with moving dislocation. This approach accurately and efficiently controls the system temperature by injecting thermal fluctuations into the system from its boundaries, without modifying the governing equations for the interior domain. This guarantees the dislocation propagating in the atomic chain without nonphysical damping or deformation. In contrast to the non-equilibrium Nosé–Hoover heat bath, the heat jet approach efficiently suppresses boundary reflections while the moving dislocation and interior waves pass across the boundary. The system automatically returns back to the equilibrium state after all non-thermal motions pass away. We further apply this approach to study the impact of periodic potential and temperature field on the velocity of moving dislocation.

Key words: atomic simulation, finite temperature, moving dislocation, heat jet approach

Baiyili Liu(刘白伊郦), Shaoqiang Tang(唐少强). [J]. 中国物理B, 2020, 29(11): 110501-.

Baiyili Liu(刘白伊郦) and Shaoqiang Tang(唐少强). Non-equilibrium atomic simulation for Frenkel–Kontorova model with moving dislocation at finite temperature[J]. Chin. Phys. B, 2020, 29(11): 110501-.

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Non-equilibrium atomic simulation for Frenkel–Kontorova model with moving dislocation at finite temperature

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