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, cilt.23, ss.1068-1071, 2006 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 23 Konu: 5
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1088/0256-307x/23/5/002
  • Dergi Adı: CHINESE PHYSICS LETTERS
  • Sayfa Sayıları: ss.1068-1071

Özet

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.