multi-component solids Anton Van der Ven, University of Michigan Ann Arbor, DMR 0748516 Energy surface of ZrO 2 as a function of c/a ratio a the degree of oxygen distortion Prediction of high temperature thermodynamic properties The properties of materials at high temperature depend sensitively on features of the energy of their crystal structure as a function of atomic distortions Atomic transport in the solid state determines the rate with which (i) batteries can be charged, (ii) solids transform during processing and (iii) materials corrode. Diffusion in multi-component solids is a complex many-body process involving atomic rearrangements due to a succession of thermally activated atomic hops. In non-dilute solids, interactions among diffusing atoms becomes important and atomic transport becomes sensitive to the local state of short- and/or long-range order. We have developed first-principles statistical mechanical tools to predict diffusion coefficients in alloys and complex alloys used in Li-batteries. Qingchuan Xu, A Van der Ven, “The effect of large vacancy concentration on intrinsic and interdiffusion coefficients: A first-principles study of B2-NiAl”, Acta Materialia 59, 1095-1104 (2011).