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Effects of anharmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals
V. Ozolins, C. Wolverton, Alex Zunger
Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic eff…
Cu-Au, Ag-Au, Cu-Ag and Ni-Au intermetallics: First-principles study of phase diagrams and structures
V. Ozolins, C. Wolverton, A. Zunger
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potentia…
Strain-induced shift in the elastically soft direction of epitaxially grown fcc metals
V. Ozolins, C. Wolverton, A. Zunger
The theory of epitaxial strain energy is extended beyond the harmonic approximation to account for large film/substrate lattice mismatch. We find that for fcc noble metals (i) dire…
Ni-Au: A testing ground for theories of phase stability
C. Wolverton, Alex Zunger
The theory of phase stability in the Ni-Au alloy system is a popular topic due to the large size mismatch between Ni and Au, which makes the effects of atomic relaxation critical,…