Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
نویسندگان
چکیده
C. Cazorla,1,2,3 D. Alfè,2,3,4,5 and M. J. Gillan3,4,5 1Institut de Ciéncia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain 2Department of Earth Sciences, University College London, London, WC1E 6BT, United Kingdom 3Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom 4London Centre for Nanotechnology, University College London, London WC1H 0AH, United Kingdom 5Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom (Received 16 December 2010; revised manuscript received 8 December 2011; published 16 February 2012)
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