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cond-mat.mtrl-sci2000
Bent surface free energy differences from simulation
U. Tartaglino, D. Passerone, E. Tosatti +1
We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simula…
cond-mat.mtrl-sci2000
Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics
D. Passerone, F. Ercolessi, F. Celestini +1
The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an exa…