Sökning: onr:"swepub:oai:DiVA.org:kth-308667" > Using Ab Initio Cal...
Fältnamn | Indikatorer | Metadata |
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000 | 02451naa a2200361 4500 | |
001 | oai:DiVA.org:kth-308667 | |
003 | SwePub | |
008 | 220216s2022 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3086672 URI |
040 | a (SwePub)kth | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Burton, B. P.u NIST, A 226-223, Gaithersburg, MD 20899 USA.4 aut |
245 | 1 0 | a Using Ab Initio Calculations in the Calphad Environment |
264 | 1 | b Walter de Gruyter GmbH,c 2022 |
338 | a print2 rdacarrier | |
520 | a Methods for applying first principles (FP) calculations to CALPHAD modeling, are discussed, with emphasis on easily calculated quantities that can be used to estimate input parameters for CALPHAD optimizations. Estimations of vibrational entropies, and melting points, from chemical systematics of measured elastic constants, or via semiempirical methods based on FP calculations are reviewed. Some strategies for including higher-order (clusters larger than pairs) short range order correlations in CALPHAD calculations are considered. | |
650 | 7 | a TEKNIK OCH TEKNOLOGIERx Materialteknikx Metallurgi och metalliska material0 (SwePub)205062 hsv//swe |
650 | 7 | a ENGINEERING AND TECHNOLOGYx Materials Engineeringx Metallurgy and Metallic Materials0 (SwePub)205062 hsv//eng |
653 | a Ab initio calculations | |
653 | a Short range order | |
700 | 1 | a Dupin, N.u Calcul Thermodynam, Orcet, France.4 aut |
700 | 1 | a Fries, S. G.u Rhein Westfal TH Aachen, ACCESS eV, Aachen, Germany.4 aut |
700 | 1 | a Grimvall, Göranu KTH,Fysik4 aut0 (Swepub:kth)u1n63cl6 |
700 | 1 | a Guillermet, A. Fernandezu Consejo Nacl Invest Cient & Tecn, Ctr Atom, San Carlos De Bariloche, Rio Negro, Argentina.4 aut |
700 | 1 | a Miodownik, P.u Surrey Technol Ctr, ThermoTech, Guildford, Surrey, England.4 aut |
700 | 1 | a Oates, W. Alanu Univ Salford, Sci Res Inst, Salford, Lancs, England.4 aut |
700 | 1 | a Vinograd, V.u Univ Munster, Inst Mineral, Munster, Germany.4 aut |
710 | 2 | a NIST, A 226-223, Gaithersburg, MD 20899 USA.b Calcul Thermodynam, Orcet, France.4 org |
773 | 0 | t International Journal of Materials Research - Zeitschrift für Metallkunded : Walter de Gruyter GmbHg 92:6, s. 514-525q 92:6<514-525x 1862-5282x 2195-8556 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-308667 |
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