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

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

Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation 150 150 UKAEA Opendata

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

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.

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05/12/2008