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Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals

Cazorla, C; Binnie, S; Alfe, D; Gillan, MJ; (2008) Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals. HIGH PRESSURE RES , 28 (4) 449 - 453. 10.1080/08957950802506925.

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Abstract

Very recently, we have used first-principles methods to calculate the zero-temperature phase diagram of all the 4d transition metals up to P 500GPa. Even though we used a very accurate implementation of density functional theory and the accurate exchange-correlation functional of Wu and Cohen, we found that solid-solid transition pressures were underestimated by 10GPa with respect to room-temperature measurements. Here, we report the dependence of the transition pressures on the choice of the exchange-correlation functional. We also perform first-principles calculations of the harmonic phonon frequencies of molybdenum and zirconium in different crystalline structures in order to extend the phase diagram to non-zero temperatures. We use the results to discuss the reasons for the earlier disagreements between calculated and experimental transition pressures.

Type:Article
Title:Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals
DOI:10.1080/08957950802506925
Keywords:transition metals, high pressure, high temperature, molybdenum, PRESSURES, STATE
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology

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