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Molecular Dynamics Simulation of Rutile TiO2 and Potassium Hexatitanate (K2Ti6O13) Crystal

ZHU Yu; WANG Jun; LU Xiaohua; WANG Yanru; SHI Jun   

  1. Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
  • Received:1900-01-01 Revised:1900-01-01 Online:2003-04-28 Published:2003-04-28
  • Contact: ZHU Yu

二氧化钛(金红石)和六钛酸钾晶体的分子动力学模拟

朱宇; 王俊; 陆小华; 王延儒; 时钧   

  1. Department of Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China
  • 通讯作者: 朱宇

Abstract: This paper presents the results of molecular dynamics (MD) simulation on the rutile
titanium dioxide and potassium hexatitanate (K2O.6TiO2 or K2Ti6O13) crystal. The
interaction of atoms is described by two-body central force interatomic potential, which
includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type
potential. The optimized crystal structure of rutile TiO2 is in very good agreement with
the experimental data in the literature. The present MD simulation also gives several
physical properties, including volume thermal expansivity and elastic bulk modulus.

Key words: molecular dynamics, molecular simulation, titanium dioxide, rutile, potassium hexatitanate

摘要: This paper presents the results of molecular dynamics (MD) simulation on the rutile
titanium dioxide and potassium hexatitanate (K2O.6TiO2 or K2Ti6O13) crystal. The
interaction of atoms is described by two-body central force interatomic potential, which
includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type
potential. The optimized crystal structure of rutile TiO2 is in very good agreement with
the experimental data in the literature. The present MD simulation also gives several
physical properties, including volume thermal expansivity and elastic bulk modulus.

关键词: molecular dynamics;molecular simulation;titanium dioxide;rutile;potassium hexatitanate