Materials Science and Engineering, University of Michigan

MSE / People / Faculty / Anton Van der Ven

	First-principles prediction of phase stability in multi-component solids First-principles electronic structure methods are now capable of predicting basic properties of solids, including lattice parameters, relative stabilities and migration enthalpies, with an accuracy that often complements experiment. This is making it possible to design materials with specific properties on the computer. However, before a ...more »
	Diffusion and kinetics from first-principles Kinetic properties of materials play an essential role in determining the performance of devices such as batteries and fuel cells as well as the mechanism and rates of phase transformations during processing. We are developing techniques and software to predict diffusion coefficients of solids from ...more »
	Interactions between inorganic guest species and organic molecular crystals We are investigating the thermodynamic and kinetic properties of organic molecular crystals containing inorganic guest species from first-principles. The interaction between organic molecular crystals with halides, alkali metals or elements such as oxygen, nitrogen or sulfur is still poorly understood, even though it is well ...more »