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Detail publikace
ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.
Originální název
Stability of Cu and Al crystals along displacive transformation paths
Typ
abstrakt
Jazyk
angličtina
Originální abstrakt
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.
Autoři
ČERNÝ, M.; BOYER, R.; ŠOB, M.; YIP, S.
Vydáno
19. 7. 2004
Místo
Praha
Strany od
267
Strany do
Strany počet
1
BibTex
@misc{BUT60403, author="Miroslav {Černý} and Robert {Boyer} and Mojmír {Šob} and Sidney {Yip}", title="Stability of Cu and Al crystals along displacive transformation paths", booktitle="Book of abstracts CMD20", year="2004", pages="1", address="Praha", note="abstract" }