Isostructural solid - solid transitions in square-shoulder systems
- 1 January 1997
- journal article
- letter
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 9 (1) , L1-L5
- https://doi.org/10.1088/0953-8984/9/1/001
Abstract
Applying a practical density-functional-based perturbation theory, we examine the phase behaviour of a model system interacting via a hard core plus a square-shoulder repulsion. For sufficiently narrow shoulders, the theory predicts coexistence between expanded and condensed isostructural (fcc) crystals, in quantitative agreement with available simulation data. In contrast to the attractive square-well system, atomic localization is found to increase with increasing temperature.Keywords
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