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Sabry G. Moustafa,1 Andrew J. Schultz,1 Eva Zurek,2 and David A. Kofke1,* 1Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA 2Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260-3000, USA (Received 6 January 2017; revised manuscript received 25 May 2017; published 26 July 2017)

physical review. b./physical review. b

Accurate and precise <i>ab initio</i> anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure

Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure