Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation.
Physical Review B
, Article 224304. 10.1103/PhysRevB.78.224304.
Alfe_66123_PhysRevB.78.224304_Khakshouri_08.pdf - ["content_typename_Published version" not defined]
Download (302kB) | Preview
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.
|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|
|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
Archive Staff Only