About: The role of ab initio electronic structure calculations in multiscale modelling of materials

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecendented level of detail and accuracy. In the present contribution, the state-of-the-art ab initio electronic structure calculation methods in solids are briefly reviewed and their role in the multiscale modelling of materials is discussed. The applications of ab initio claculations in materials science are illustrated on the following problems: (i) magnetism of iron and its changes during phase transformations, (ii) theoretical tensile strength of metals and intermetallics, (iii) generation of interatomic potentials for large-scale computer simulations of defect configurations, (iv) positron annihilation studies of nanocrystalline materials. Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecendented level of detail and accuracy. In the present contribution, the state-of-the-art ab initio electronic structure calculation methods in solids are briefly reviewed and their role in the multiscale modelling of materials is discussed. The applications of ab initio claculations in materials science are illustrated on the following problems: (i) magnetism of iron and its changes during phase transformations, (ii) theoretical tensile strength of metals and intermetallics, (iii) generation of interatomic potentials for large-scale computer simulations of defect configurations, (iv) positron annihilation studies of nanocrystalline materials. (en)
Title	The role of ab initio electronic structure calculations in multiscale modelling of materials The role of ab initio electronic structure calculations in multiscale modelling of materials (en)
skos:prefLabel	The role of ab initio electronic structure calculations in multiscale modelling of materials The role of ab initio electronic structure calculations in multiscale modelling of materials (en)
skos:notation	RIV/00216224:14310/07:00019596!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/03/1351), P(GA202/06/1509), P(IAA1041302), P(OC 147), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Šob, Mojmír
http://linked.open.../riv/druhVysledku	C - Kapitola v knize
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	448163
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/07:00019596
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	multiscale modelling * electronic structure * ab initio calculations (en)
http://linked.open.../riv/klicoveSlovo	multiscale modelling * electronic structure * ab initio calculations
http://linked.open...ontrolniKodProRIV	[000DD37DA7B1]
http://linked.open...i/riv/mistoVydani	Cambridge (England) & Boca Raton (USA)
http://linked.open...vEdiceCisloSvazku	Neuveden
http://linked.open...i/riv/nazevZdroje	Multiscale materials modelling: Fundamentals and applications.
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...v/pocetStranKnihy	293 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	http://linked.opendata.cz/resource/domain/vavai/projekt/OC%20147 Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds Theoretical studies of structure and magnetic properties of internal interfaces in metallic materials Mechanical properties of advanced materials and stability of higher-energy phases
http://linked.open...UplatneniVysledku	2007
http://linked.open...iv/tvurceVysledku	Šob, Mojmír
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing Physical and chemical properties of advanced materials and structures
number of pages	24 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Woodhead Publishing, Ltd & CRC Press LLC
https://schema.org/isbn	978-1-84569-071-7
http://localhost/t...ganizacniJednotka	14310
is http://linked.open...avai/riv/vysledek of	The role of ab initio electronic structure calculations in multiscale modelling of materials The role of ab initio electronic structure calculations in multiscale modelling of materials The role of ab initio electronic structure calculations in multiscale modelling of materials

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