Publications (16)
Thermodynamic Stability of Mg-based Ternary Long-Period Stacking Ordered Structures
James E. Saal, C. Wolverton
Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg sy…
Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures
Donald J. Siegel, C. Wolverton, V. Ozolins
We propose a set of thermodynamic guidelines aimed at facilitating more robust screening of hydrogen storage reactions. The utility of the guidelines is illustrated by reassessing…
Point-charge electrostatics in disordered alloys
C. Wolverton, Alex Zunger, S. Froyen +1
A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends lin…
First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Scattering in Thermoelectric Pb-Sb-Ag-Te Alloys
S. V. Barabash, V. Ozolins, C. Wolverton
Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te al…
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…
Invertible and Non-invertible Alloy Ising Models
C. Wolverton, Alex Zunger, B. Schonfeld
Physical properties of alloys are compared as computed from ``direct'' and ``inverse'' procedures. The direct procedure involves Monte Carlo simulations of a set of local density a…