TY - JOUR
T1 - Control of solid-phase stability by interaction potential with two minima
AU - Suematsu, A.
AU - Yoshimori, A.
AU - Saiki, M.
AU - Matsui, J.
AU - Odagaki, T.
N1 - Funding Information:
This work was supported by Grants-in-Aid for Innovative Scientific Research Area (Grant Number 20118007 ) and for Scientific Research C (Grant Number 25400428 ) from the Ministry of Education, Culture, Sports, Science and Technology of Japan. This work at Tokyo Denki University was supported in part by a Grant-in-Aid for Scientific Research (22540400) and by Research Institute for Science and Technology of Tokyo Denki University (Grant Number Q10G-01 /Japan).
Publisher Copyright:
© 2014 Elsevier BV. All rights reserved.
PY - 2014/12
Y1 - 2014/12
N2 - We study the phase stability of a double-minimum potential system in order to obtain a method of stabilizing a solid phase by interaction. The present double-minimum potential is the Lennard-Jones-Gauss (LJG) potential, which has a Gaussian pocket as well as a standard Lennard-Jones minimum. In the LJG potential system, the coexistence density and freezing pressure are calculated by the thermodynamic perturbation method. The calculation shows that the stability of a solid phase is significantly affected by the position of the second minimum (Gaussian pocket). In particular, there are positions ensuring the high stability of fcc and bcc crystals. We explain the reason for the high stability by comparing the position of the second minimum (Gaussian pocket) with the crystal structure.
AB - We study the phase stability of a double-minimum potential system in order to obtain a method of stabilizing a solid phase by interaction. The present double-minimum potential is the Lennard-Jones-Gauss (LJG) potential, which has a Gaussian pocket as well as a standard Lennard-Jones minimum. In the LJG potential system, the coexistence density and freezing pressure are calculated by the thermodynamic perturbation method. The calculation shows that the stability of a solid phase is significantly affected by the position of the second minimum (Gaussian pocket). In particular, there are positions ensuring the high stability of fcc and bcc crystals. We explain the reason for the high stability by comparing the position of the second minimum (Gaussian pocket) with the crystal structure.
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U2 - 10.1016/j.molliq.2014.03.015
DO - 10.1016/j.molliq.2014.03.015
M3 - Article
AN - SCOPUS:84915731688
SN - 0167-7322
VL - 200
SP - 12
EP - 15
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
IS - PA
ER -