中国物理B ›› 2018, Vol. 27 ›› Issue (9): 97105-097105.doi: 10.1088/1674-1056/27/9/097105

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy

Min Sun(孙敏), Chong-Yu Wang(王崇愚), Ji-Ping Liu(刘吉平)   

  1. 1 School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
    2 Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2018-07-17 修回日期:2018-08-28 出版日期:2018-09-05 发布日期:2018-09-05
  • 通讯作者: Chong-Yu Wang, Ji-Ping Liu E-mail:cywang@mail.tsinghua.edu.cn;liujp@bit.edu.cn

Multiscale energy density algorithm and application to surface structure of Ni matrix of superalloy

Min Sun(孙敏)1, Chong-Yu Wang(王崇愚)2, Ji-Ping Liu(刘吉平)1   

  1. 1 School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
    2 Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2018-07-17 Revised:2018-08-28 Online:2018-09-05 Published:2018-09-05
  • Contact: Chong-Yu Wang, Ji-Ping Liu E-mail:cywang@mail.tsinghua.edu.cn;liujp@bit.edu.cn

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摘要：

Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method (EDM), which couples the quantum mechanical (QM) and the molecular dynamics (MD) simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced. The EDM is applied to the study of the multilayer relaxation of the Ni (001) surface structure and is validated against the periodic density functional theory (DFT) calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.

关键词: first-principles calculation, molecular dynamics, surface relaxation, nickel

Abstract:

Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method (EDM), which couples the quantum mechanical (QM) and the molecular dynamics (MD) simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced. The EDM is applied to the study of the multilayer relaxation of the Ni (001) surface structure and is validated against the periodic density functional theory (DFT) calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.

Key words: first-principles calculation, molecular dynamics, surface relaxation, nickel

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 68.35.B- (Structure of clean surfaces (and surface reconstruction)) 61.43.Dq (Amorphous semiconductors, metals, and alloys)