Stability of Cu and Al crystals along displacive transformation paths

abstract

en

Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied. Total energy is computed by means of many-body semiempirical interatomic potentials developed by Mishin and ab initio electronic structure calculations (ultra-soft pseudopotentials, VASP code). Comparison of these two calculations provides a means for the further analysis of the efficacy of the potentials. The additional testing gives further insight into the usefulness of classical potentials for atomistic modelling of lattice defects in these metals.

Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied. Total energy is computed by means of many-body semiempirical interatomic potentials developed by Mishin and ab initio electronic structure calculations (ultra-soft pseudopotentials, VASP code). Comparison of these two calculations provides a means for the further analysis of the efficacy of the potentials. The additional testing gives further insight into the usefulness of classical potentials for atomistic modelling of lattice defects in these metals.

19.07.2004

Praha

Book of abstracts CMD20

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