71 / 2023-04-12 15:13:02
Accurate path-integral molecular dynamics calculation of aluminum with improved empirical ionic potentials
Path-integral,Modified embedded-atom method,Mechanical Properties,Zero-point fluctuation
摘要录用
Zixiang Yan / Beijing University of Posts and Telecommunications
Wei Kang / Peking University

We show that an accurate description of the interplay between the anharmonic ionic interaction and the zero-point fluctuation of ions in crystalline aluminum (Al) can be achieved using the path-integral molecular dynamics (PIMD) method in conjunction with improved empirical modified embedded-atom method (MEAM) potentials. Our results show that the zero-point fluctuation of ions is noticeable at a temperature between 200 K and 250 K, roughly half of the Al Debye temperature of 428 K, with a selective influence on mechanical properties. The effect provides appreciable corrections to the lattice constant a, bulk modulus B, and elastic constant C11 at low temperature, but without much influence on elastic constants C12 and C44. With a revised MEAM potential which takes into consideration the influence of zero-point fluctuations, the PIMD method has a much improved accuracy in a, B, and the C’s up to 700 K, when compared with precision experimental measurements. The largest errors of a and B can even be reduced by about an order in percentage below 300 K.

重要日期
  • 会议日期

    06月05日

    2023

    06月09日

    2023

  • 04月30日 2023

    提前注册日期

  • 05月01日 2023

    摘要截稿日期

  • 05月01日 2023

    摘要录用通知日期

  • 05月01日 2023

    初稿截稿日期

  • 05月31日 2023

    注册截止日期

主办单位
等离子体物理重点实验室
北京师范大学天文系
承办单位
Matter and Radiation at Extremes期刊
中国工程物理研究院流体物理研究所
北京应用物理与计算数学研究所
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