About: Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths

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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 modelingof more complicated configurations, such as extended defects. 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 modelingof more complicated configurations, such as extended defects. (en) 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. (cs)
Title	Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths (en) Struktury s vyšší energií a stabilita Cu a Al krystalů podél transformačních drah. (cs)
skos:prefLabel	Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths Higher-Energy Structures and Stability of Cu and Al Crystals Along Displacive Transformation Paths (en) Struktury s vyšší energií a stabilita Cu a Al krystalů podél transformačních drah. (cs)
skos:notation	RIV/00216305:26210/05:PU51482!RIV06-GA0-26210___
http://linked.open.../vavai/riv/strany	161-173
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GA106/05/0274)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Šob, Mojmír Černý, Miroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoké učení technické v Brně / Fakulta strojního inženýrství
http://linked.open...dnocenehoVysledku	523295
http://linked.open...ai/riv/idVysledku	RIV/00216305:26210/05:PU51482
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Elastic stability, displacive transformation paths, ab initio calculations, semi-empirical interatomic potentials (en)
http://linked.open.../riv/klicoveSlovo	ab initio calculations Elastic stability semi-empirical interatomic potentials displacive transformation paths
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F890B69818BB]
http://linked.open...i/riv/nazevZdroje	Journal of Computer-Aided Materials Design
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Multiscale approach to relationships between mechanical and microstructural characteristics of materials
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Černý, Miroslav Šob, Mojmír Boyer, Robert Yip, Sidney
issn	0928-1045
number of pages	13 (xsd:int)
http://localhost/t...ganizacniJednotka	26210

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