中国物理B ›› 2021, Vol. 30 ›› Issue (8): 86110-086110.doi: 10.1088/1674-1056/ac0901

所属专题： SPECIAL TOPIC — Ion beam modification of materials and applications

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Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy

Huaqiang Chen(陈华强)1, Lin Lang(稂林)2, Shuaiyu Yi(易帅玉)2, Jinlong Du(杜进隆)1, Guangdong Liu(刘广东)2, Lixia Liu(刘丽霞)2, Yufei Wang(王宇飞)1, Yuehui Wang(王悦辉)3, Huiqiu Deng(邓辉球)2,†, and Engang Fu(付恩刚)1,‡   

  1. 1 State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, China;
    2 Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China;
    3 Department of Chemistry and Biology, University of Electronic Science and Technology of China Zhongshan Institute, Zhongshan 528402, China
  • 收稿日期:2021-05-29 修回日期:2021-06-04 接受日期:2021-06-08 出版日期:2021-07-16 发布日期:2021-08-02
  • 通讯作者: Huiqiu Deng, Engang Fu E-mail:hqdeng@hnu.edu.cn;efu@pku.edu.cn
  • 基金资助:
    Project supported by the National Magnetic Confinement Fusion Energy Research Project (Grant Nos. 2019YFE03120003, 2018YFE0307100, and 2017YFE0302500) and the National Natural Science Foundation of China (Grant Nos. 11975034, 11921006, 12004010, and U20B2025).

Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy

Huaqiang Chen(陈华强)1, Lin Lang(稂林)2, Shuaiyu Yi(易帅玉)2, Jinlong Du(杜进隆)1, Guangdong Liu(刘广东)2, Lixia Liu(刘丽霞)2, Yufei Wang(王宇飞)1, Yuehui Wang(王悦辉)3, Huiqiu Deng(邓辉球)2,†, and Engang Fu(付恩刚)1,‡   

  1. 1 State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, China;
    2 Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China;
    3 Department of Chemistry and Biology, University of Electronic Science and Technology of China Zhongshan Institute, Zhongshan 528402, China
  • Received:2021-05-29 Revised:2021-06-04 Accepted:2021-06-08 Online:2021-07-16 Published:2021-08-02
  • Contact: Huiqiu Deng, Engang Fu E-mail:hqdeng@hnu.edu.cn;efu@pku.edu.cn
  • Supported by:
    Project supported by the National Magnetic Confinement Fusion Energy Research Project (Grant Nos. 2019YFE03120003, 2018YFE0307100, and 2017YFE0302500) and the National Natural Science Foundation of China (Grant Nos. 11975034, 11921006, 12004010, and U20B2025).

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摘要： The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics (MD) simulations. In this work, the short-range repulsive interaction of a reactive force field (ReaxFF), describing Fe-Ni-Al alloy system, is well modified by adding a tabulated function form based on Ziegler-Biersack-Littmark (ZBL) potential. The modified interaction covers three ranges, including short range, smooth range, and primordial range. The short range is totally predominated by ZBL potential. The primordial range means the interactions in this range is the as-is ReaxFF with no changes. The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function. Both energies and forces are guaranteed to be continuous, and qualified to the consistent requirement in LAMMPS. This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects' booming and recombination effectively.

关键词: molecular dynamics, force field modification, Fe-Ni-Al alloy, irradiation

Abstract: The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics (MD) simulations. In this work, the short-range repulsive interaction of a reactive force field (ReaxFF), describing Fe-Ni-Al alloy system, is well modified by adding a tabulated function form based on Ziegler-Biersack-Littmark (ZBL) potential. The modified interaction covers three ranges, including short range, smooth range, and primordial range. The short range is totally predominated by ZBL potential. The primordial range means the interactions in this range is the as-is ReaxFF with no changes. The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function. Both energies and forces are guaranteed to be continuous, and qualified to the consistent requirement in LAMMPS. This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects' booming and recombination effectively.

Key words: molecular dynamics, force field modification, Fe-Ni-Al alloy, irradiation

中图分类号:  (Defects and impurities in crystals; microstructure)

  • 61.72.-y
61.80.-x (Physical radiation effects, radiation damage) 61.82.-d (Radiation effects on specific materials) 34.10.+x (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))