Correlated electron-ion dynamics in metallic systems

Autoria(s): Horsfield, A.P.; Finnis, Michael; Foulkes, M.; LePage, J.; Mason, D.; Race, C.; Sutton, A.P.; Bowler, D.R.; Fisher, A.J.; Miranda, R.; Stella, Lorenzo; Stoneham, A.M.; Dundas, Daniel; McEniry, Eunan; Todorov, Tchavdar N.; Sanchez, C.G.
Data(s)

01/11/2008
Resumo

In this paper we briefly discuss the problem of simulating non-adiabatic processes in systems that are usefully modelled using molecular dynamics. In particular we address the problems associated with metals, and describe two methods that can be applied: the Ehrenfest approximation and correlated electron-ion dynamics (CEID). The Ehrenfest approximation is used to successfully describe the friction force experienced by an energetic particle passing through a crystal, but is unable to describe the heating of a wire by an electric current. CEID restores the proper heating.
Identificador

http://pure.qub.ac.uk/portal/en/publications/correlated-electronion-dynamics-in-metallic-systems(901cfea1-c740-476e-a702-b1578efb4615).html

http://dx.doi.org/10.1016/j.commatsci.2008.01.055
Idioma(s)

eng
Direitos

info:eu-repo/semantics/restrictedAccess
Fonte

Horsfield , A P , Finnis , M , Foulkes , M , LePage , J , Mason , D , Race , C , Sutton , A P , Bowler , D R , Fisher , A J , Miranda , R , Stella , L , Stoneham , A M , Dundas , D , McEniry , E , Todorov , T N & Sanchez , C G 2008 , ' Correlated electron-ion dynamics in metallic systems ' Computational Materials Science , vol 44 , no. 1 , pp. 16-20 . DOI: 10.1016/j.commatsci.2008.01.055
Palavras-Chave #/dk/atira/pure/subjectarea/asjc/2500 #Materials Science(all) #/dk/atira/pure/subjectarea/asjc/1600 #Chemistry(all) #/dk/atira/pure/subjectarea/asjc/1700 #Computer Science(all) #/dk/atira/pure/subjectarea/asjc/3100 #Physics and Astronomy(all) #/dk/atira/pure/subjectarea/asjc/2600/2605 #Computational Mathematics #/dk/atira/pure/subjectarea/asjc/2200/2211 #Mechanics of Materials
Tipo

article
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