81 citations · 226 across the 5 of their papers we have counts for
5 papers
Dynamical properties of Au from tight-binding molecular-dynamics simulations
F. Kirchhoff, M. J. Mehl, N. I. Papanicolaou +2
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing…
Thermally activated reorientation of di-interstitial defects in silicon
J. Kim, F. Kirchhoff, W. G. Aulbur +3
We propose a di-interstitial model for the P6 center commonly observed in ion implanted silicon. The di-interstitial structure and transition paths between different defect orienta…
The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation
F. Kirchhoff, J. M. Holender, M. J. Gillan
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three…
Ab-initio simulation of high-temperature liquid selenium
F. Kirchhoff, M. J. Gillan, J. M. Holender
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is…
Complex ion formation in liquid Ag-Se alloys
F. Kirchhoff, J. M. Holender, M. J. Gillan
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simula…