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Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation

Khakshouri, S; Alfe, D; Duffy, DM; (2008) Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation. Physical Review B , 78 (22) , Article 224304. 10.1103/PhysRevB.78.224304. Green open access

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Abstract

Irradiation of a metal by lasers or swift heavy ions causes the electrons to become excited. In the vicinity of the excitation, an electronic temperature is established within a thermalization time of 10-100 fs, as a result of electron-electron collisions. For short times, corresponding to less than 1 ps after excitation, the resulting electronic temperature may be orders of magnitude higher than the lattice temperature. During this short time, atoms in the metal experience modified interatomic forces as a result of the excited electrons. These forces can lead to ultrafast nonthermal phenomena such as melting, ablation, laser-induced phase transitions, and modified vibrational properties. We develop an electron-temperature-dependent empirical interatomic potential for tungsten that can be used to model such phenomena using classical molecular dynamics simulations. Finite-temperature density functional theory calculations at high electronic temperatures are used to parametrize the model potential.

Type: Article
Title: Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.78.224304
Publisher version: http://dx.doi.org/10.1103/PhysRevB.78.224304
Language: English
Additional information: ©2008 The American Physical Society
Keywords: Density functional theory, laser ablation, melting, molecular dynamics method, potential energy functions, tungsten, total-energy calculations, wave basis-set, transition-metals, laser, silicon, model, semiconductors, aluminum
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/66123
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