Campus Units

Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2015

Journal or Book Title

Journal of Physical Chemistry B

Volume

119

Issue

29

First Page

9160

Last Page

9166

DOI

10.1021/jp5090907

Abstract

Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure, and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB2, and AB13 crystals. Furthermore, we use this functional to study the HS models of five binary crystals, Cu5Zr(C15b), Cu51Zr14(β), Cu10Zr7(ϕ), CuZr(B2), and CuZr2(C11b), which are observed in the Cu–Zr system. The FMT functional gives a well-behaved minimum for most of the hard sphere crystal complexes in the two-dimensional Gaussian parameter space, namely a crystalline phase. However, the current version of FMT functional (White Bear) fails to give a stable minimum for the structure Cu10Zr7(ϕ). We argue that the observed solid phases for the HS models of the Cu–Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 119 (2015): 9160, doi:10.1021/jp5090907. Copyright 2015 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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