Jianjun Yang et al 2010 J. Phys.: Condens. Matter 22 095503 doi:10.1088/0953-8984/22/9/095503
Jianjun Yang1, John S Tse1,2,3 and Toshiaki Iitaka2
Show affiliationsEffects of compression on the structural and electronic properties of liquid lithium are investigated with first-principles molecular dynamics calculations. Within a large pressure range up to 60 GPa, along isotherms from 600 to 1000 K, several structural transformations were found. The liquid structures at high pressure are found to be not sensitive to the temperature within this range. It is shown that the radial distribution functions broadly resemble the corresponding solid phases, particularly at low pressures. The evolution of the electronic structure under pressure also shows a remarkable similarity to the underlying solid. However, detailed analyses of the temporal liquid inherent structures show that the instantaneous short-range order may differ significantly from the underlying known solid phase.
61.25.Mv Liquid metals and alloys
64.70.Ja Liquid-liquid transitions
61.20.Ja Computer simulation of liquid structure
62.50.-p High-pressure effects in solids and liquids
71.22.+i Electronic structure of liquid metals and semiconductors and their alloys
Issue 9 (10 March 2010)
Received 5 October 2009, in final form 14 January 2010
Published 10 February 2010
Jianjun Yang et al 2010 J. Phys.: Condens. Matter 22 095503
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