Density-functional theory of solid-to-solid isostructural transitions
C N Likos; Z T Nemeth; H Lowen; C N Likos; Sektion Phys., Ludwig-Maximilians-Univ., Munchen, Germany; Z T Nemeth; Sektion Phys., Ludwig-Maximilians-Univ., Munchen, Germany; H Lowen; Sektion Phys., Ludwig-Maximilians-Univ., Munchen, Germany
Журнал:
Journal of Physics: Condensed Matter
Дата:
1994-12-12
Аннотация:
We apply density-functional theory to study the expanded-FCC-to-condensed-FCC transition of a system of hard, spherical particles with a short-ranged attractive interaction, predicted recently by the simulations of Bolhuis and Frenkel (1994). Our approach is based on a non-perturbative treatment of the repulsive hard-core part of the potential, using the modified weighted density approximation (MWDA), and a mean-field approximation for the attractive part. We confirm by means of this simple theoretical treatment the existence of an isostructural solid-to-solid transition which terminates at a critical point, in quantitative agreement with the simulation data. We obtain, within this approximation, classical critical exponents for the continuous transition.
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