Molecular dynamics study of a thermal expansion coefficient: Ti bulk with an elastic minimum image method


Hundur Y., HIPPLER R., GUVENC Z.

CHINESE PHYSICS LETTERS, vol.23, no.5, pp.1068-1071, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 23 Issue: 5
  • Publication Date: 2006
  • Doi Number: 10.1088/0256-307x/23/5/002
  • Journal Name: CHINESE PHYSICS LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1068-1071
  • Istanbul Technical University Affiliated: Yes

Abstract

Linear thermal expansion coefficient (TEC) of Ti bulk is investigated by means of molecular dynamics simulation. The elastic minimum image convention of periodic boundary conditions is introduced to allow the bulk to adjust its size according to the new fixed temperature. The TEC and the specific heat of Ti are compared to the available theoretical and experimental data.