Volume changes in binary alloy ordering: A binary classical density functional theory approach

Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations

Brian Kolb,1 Stefan Müller,2 David B. Botts,3 and Gus L. W. Hart1,4,* 1Department of Physics and Astronomy, Northern Arizona University, Flagstaff, Arizona 86011, USA 2Lehrstuhl für Festköperphysik, Universität Erlangen-Nürnberg, D-91058 Erlangen, Germany 3Department of Chemistry, Northern Arizona University, Flagstaff, Arizona 86011, USA 4Department of Physics and Astronomy, Brigham Young Univ...

A Functional Approach to Standard Binary Heaps

This paper describes a new and purely functional implementation technique of binary heaps. A binary heap is a tree-based data structure that implements priority queue operations (insert, remove, minimum/maximum) and guarantees at worst logarithmic running time for them. Approaches and ideas described in this paper present a simple and asymptotically optimal implementation of immutable binary heap.

Dynamical density functional theory: binary phase-separating colloidal fluid in a cavity

Abstract. The dynamical density functional theory of Marconi and Tarazona [J. Chem. Phys., 110, 8032 (1999)], a theory for the non-equilibrium dynamics of the onebody density profile of a colloidal fluid, is applied to a binary fluid mixture of repulsive Gaussian particles confined in a spherical cavity of variable size. For this model fluid there exists an extremely simple Helmholtz free energ...

Classical Density Functional Theory of Ionic Liquids

Phase diagrams of binary alloys calculated from a density functional theory

Phase behaviors of binary alloys with an embedded atom model potential are investigated using the thermodynamic perturbation theory. The free energies of the liquid and solid phases are computed using the fundamental measure density functional theory and accurate approximations to the hard-sphere mixture correlation functions. The method is applied to calculate the Au-Cu alloy phase diagram. To...