Morgan, Dane

Computational materials science for materials design.
Ab initio electronic structure methods and multiscale techniques for large time / length scales and thermokinetics.
Ab initio based modeling of electrochemical systems and processes.
Application areas: Nuclear materials, Battery and fuel cell electrodes, Earth mantle materials, Sorption at water mineral interfaces, electronic materials.

Pt Nanoparticle Stability in PEM Fuel Cells: Influence of Particle Size Distribution and Crossover Hydrogen, E.F. Holby, W.C. Sheng, Y. Shao-Horn, D. Morgan, Energy Environ. Sci. 2, 865 (2009).
Ab Initio Investigation of the Surface Properties of Dispenser B-type and Scandate Thermionic Emission Cathodes, V. Vlahos, Y.-L. Lee, D. Morgan, J. Booske, L. Turek, M. Kirshner, R. Kowalczyk, C. Wilsen, Applied Phys. Lett. 94 184102 (2009).
Ab initio Study of the Composition Dependence of the Pressure-induced Spin Transition in the (Mg1-x,Fex)SiO3 system, A. Bengtson, K. Persson, D. Morgan, Earth and Planetary Science Letters 265, 535 (2008).
Towards more accurate first-principles prediction of redox potentials in transition-metal compounds with LDA+U, F. Zhou, M. Cococcioni, C.A. Marianetti, D. Morgan, G. Ceder, Phys. Rev. B. 70, 235121 (2004).
Li Conductivity in LixMPO4 (M = Mn, Fe, Co, Ni) Olivine Materials, D. Morgan, A. Van der Ven, G. Ceder, Electrochem. Solid State Lett. 7, A30 (2004).
Predicting Crystal Structures with Data Mining of Quantum Calculations, S. Curtarolo, D. Morgan, K. Persson, G. Ceder, J. Rodgers, Phys. Rev. Lett. 91, 135503 (2003).

Date last modified: 31-Aug-2011
Content by: ddmorgan@wisc.edu
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