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Title: Solid phase stability of a double-minimum interaction potential system

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.
Authors:
; ; ;  [1] ;  [2]
  1. Department of Physics, Kyushu University, Fukuoka 812-8581 (Japan)
  2. School of Science and Engineering, Tokyo Denki University, Hatoyama, Saitama 350-0394 (Japan)
Publication Date:
OSTI Identifier:
22311300
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BCC LATTICES; CONTROL; CRYSTALS; FCC LATTICES; GAUSS POTENTIAL; INTERACTIONS; PERTURBATION THEORY; PHASE STABILITY; SOLIDS