Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
Result description
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 by ab initio electronic structure calculations(ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of the efficacy of the potentials in atomistic modelingofmore complicated configurations, such as extended defects.
Keywords
Elastic stabilitydisplacive transformation pathsab initio calculationssemi-empirical interatomic potentials
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths
Original language description
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 by ab initio electronic structure calculations(ultra-soft pseudopotentials, VASP code) and by many-body semi-empirical interatomic potentials developed by Mishin et al. Comparison of these two calculations provides a means for further analysis of the efficacy of the potentials in atomistic modelingofmore complicated configurations, such as extended defects.
Czech name
Struktury s vyšší energií a stabilita Cu a Al krystalů podél transformačních drah.
Czech description
Stabilita základního stavu a fází s vyšší energií Cu a Al, které se nachazí podél tetragonálních (bcc-fcc), trigonálních (bcc-sc-fcc) a hexagonálních (bcc-hcp) transformačních drah, je studována ab initio výpočty elektronové struktury (kód VASP) a mnohočásticovými semi-empirickými meziatomovými potenciály vyvinutými Mishinem a spol. Srovnání obou výpočtů poskytuje prostředek k další analýze účinnosti potenciálů v atomistickém modelování složitějších konfigurací, jako např. rozsáhlých defektů.
Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2005
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computer-Aided Materials Design
ISSN
0928-1045
e-ISSN
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Volume of the periodical
12
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
13
Pages from-to
161-173
UT code for WoS article
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
BM - Solid-state physics and magnetism
Year of implementation
2005