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PHYSICAL REVIEW B 85, 064113 (2012) Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
 

Summary: PHYSICAL REVIEW B 85, 064113 (2012)
Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
C. Cazorla,1,2,3
D. Alf`e,2,3,4,5
and M. J. Gillan3,4,5
1
Institut de Ci´encia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain
2
Department of Earth Sciences, University College London, London, WC1E 6BT, United Kingdom
3
Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom
4
London Centre for Nanotechnology, University College London, London WC1H 0AH, United Kingdom
5
Department 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)
We use first-principles techniques to reexamine the suggestion that transitions seen in high-P experiments on
Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the
quasiharmonic approximation the free energies of fcc and hcp structures become lower than that of bcc at P > 325
GPa and T below the melting curve, as reported recently. However, we show that if anharmonic effects are fully

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences