Solid phase stability of a double-minimum interaction potential system

Ayumi Suematsu, Akira Yoshimori, Masafumi Saiki, Jun Matsui, Takashi Odagaki

研究成果: ジャーナルへの寄稿学術誌査読

7 被引用数 (Scopus)

抄録

We study phase stability of a system with double-minimum interaction potential in a wide range of parameters by a thermodynamic perturbation theory. The present double-minimum potential is the Lennard-Jones-Gauss potential, which has a Gaussian pocket as well as a standard Lennard-Jones minimum. As a function of the depth and position of the Gaussian pocket in the potential, we determine the coexistence pressure of crystals (fcc and bcc). We show that the fcc crystallizes even at zero pressure when the position of the Gaussian pocket is coincident with the first or third nearest neighbor site of the fcc crystal. The bcc crystal is more stable than the fcc crystal when the position of the Gaussian pocket is coincident with the second nearest neighbor sites of the bcc crystal. The stable crystal structure is determined by the position of the Gaussian pocket. These results show that we can control the stability of the solid phase by tuning the potential function.

本文言語英語
論文番号244501
ジャーナルJournal of Chemical Physics
140
24
DOI
出版ステータス出版済み - 6月 28 2014

!!!All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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