Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Molecular-dynamics simulation of the structure and elastic constants of barium titanium

Chen Yu-Xiang Xie Guo-Feng Ma Ying Zhou Yi-Chun

Molecular-dynamics simulation of the structure and elastic constants of barium titanium

Chen Yu-Xiang, Xie Guo-Feng, Ma Ying, Zhou Yi-Chun
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  4005
  • PDF Downloads:  1817
  • Cited By: 0
Publishing process
  • Received Date:  06 July 2008
  • Accepted Date:  10 November 2008
  • Published Online:  05 March 2009

Molecular-dynamics simulation of the structure and elastic constants of barium titanium

  • 1. 湘潭大学材料与光电物理学院,低维材料及其应用技术教育部重点实验室,湘潭 411105

Abstract: An effective interatomic potential is crucial for molecular dynamics simulations. A more effective potential is proposed. One of the characteristics of this potential is the introduction of the parameter reff to calculate the electrostatic interactions among atoms. The pair-correlation functions and X-ray diffraction patterns of cubic and tetragonal Barium Titanium are derived from molecular-dynamics simulations with the use of the new potential function. Lattice constants and elastic constants are also calculated. The calculated results agree well with the experimental data, which suggests that this potential is promising in describing the thermodynamic or mechanic properties of Barium Titanium.

Catalog

    /

    返回文章
    返回