Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
Predicting and characterizing the crystal structure of materials is a key problem in materials
research and development. We report the results of ab initio LDA/GGA computations for the …
research and development. We report the results of ab initio LDA/GGA computations for the …
First-principles statistical mechanics of semiconductor alloys and intermetallic compounds
A Zunger - Statics and Dynamics of Alloy Phase Transformations, 1994 - Springer
A binary substitutional system can exist in 2 N configurations that can be formed by
occupying any of the N sites of a lattice by either an A or a B atom. Substitutional …
occupying any of the N sites of a lattice by either an A or a B atom. Substitutional …
Compositional short-range ordering in metallic alloys: band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory
Using a mean-field statistical description, we derive a general formalism to investigate
atomic short-range order in alloys based on a density-functional description of the finite …
atomic short-range order in alloys based on a density-functional description of the finite …
First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures
We calculate the transition temperature versus concentration (T c vs c) phase diagrams of
several phase-segregating alloys [fcc Ca-Sr, Au-Pt, and Rh-(Pd, Cu, Ag, Au)] using a …
several phase-segregating alloys [fcc Ca-Sr, Au-Pt, and Rh-(Pd, Cu, Ag, Au)] using a …
Formation of superabundant vacancies in metal hydrides at high temperatures
Y Fukai - Journal of alloys and compounds, 1995 - Elsevier
It has been found from X-ray diffraction on several M H systems under high p, T conditions
that a large number of M-atom vacancies amounting to ca. 20 at.% are formed at high …
that a large number of M-atom vacancies amounting to ca. 20 at.% are formed at high …
Long-range order in binary late-transition-metal alloys
A ground-state search of a generalized, many-body Ising Hamiltonian whose interaction
energies are determined from first-principles local-density calculations reveals that PtX …
energies are determined from first-principles local-density calculations reveals that PtX …
Thermodynamic treatment of noble metal fission products in nuclear fuel
MH Kaye, BJ Lewis, WT Thompson - Journal of Nuclear Materials, 2007 - Elsevier
Based on a critical evaluation of the literature, a comprehensive thermodynamic model has
been developed for the complete quinary system involving the noble metal fission products …
been developed for the complete quinary system involving the noble metal fission products …
Ordering tendencies in Pd-Pt, Rh-Pt, and Ag-Au alloys
First-principles quantum-mechanical calculations indicate that the mixing enthalpies for Pd-
Pt and Rh-Pt solid solutions are negative, in agreement with experiment. Calculations of the …
Pt and Rh-Pt solid solutions are negative, in agreement with experiment. Calculations of the …
Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt–Rh, Pt–Pd, Pd–Rh and ternary Pt–Pd–Rh alloys
J Luyten, J De Keyzer, P Wollants, C Creemers - Calphad, 2009 - Elsevier
A first attempt is made to simulate the solid part of the phase diagram of the ternary Pt–Pd–
Rh system. To this end, Monte Carlo (MC) simulations are combined with the Modified …
Rh system. To this end, Monte Carlo (MC) simulations are combined with the Modified …
Superabundant vacancies and enhanced diffusion in Pd-Rh alloys under high hydrogen pressures
K Watanabe, N Okuma, Y Fukai, Y Sakamoto… - Scripta materialia, 1996 - osti.gov
In the authorsrecent experiments on a number of metal-hydrogen systems, they discovered
that the equilibrium concentration of metal-atom vacancies is greatly enhanced under high …
that the equilibrium concentration of metal-atom vacancies is greatly enhanced under high …