Bent surface free energy differences from simulation

نویسندگان

  • U. Tartaglino
  • D. Passerone
  • E. Tosatti
چکیده

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 simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of

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تاریخ انتشار 2000