Comparison of thermodynamic properties of cubic Cr 1-x Al x N and Ti 1-x Al x N from first-principles calculations

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Fältnamn	Indikatorer	Metadata
000		03218naa a2200457 4500
001		oai:DiVA.org:liu-41330
003		SwePub
008		091010s2007 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-413302 URI
024	7	a https://doi.org/10.1063/1.27736252 DOI
040		a (SwePub)liu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Alling, Björn,d 1980-u Linköpings universitet,Tekniska högskolan,Teoretisk Fysik4 aut0 (Swepub:liu)bjoal69
245	1 0	a Comparison of thermodynamic properties of cubic Cr 1-x Al x N and Ti 1-x Al x N from first-principles calculations
264	1	b AIP Publishing,c 2007
338		a electronic2 rdacarrier
500		a Original Publication: Björn Alling, Tobias Marten, Igor Abrikosov and A. Karimi, Comparison of thermodynamic properties of cubic Cr1-x Alx N and Ti1-x Alx N from first-principles calculations, 2007, Journal of Applied Physics, (102), 044314. http://dx.doi.org/10.1063/1.2773625 Copyright: American Institute of Physics http://www.aip.org/
520		a In order to investigate the stability of the cubic phase of Cr1−xAlxN at high AlN content, first principles calculations of magnetic properties, lattice parameters, electronic structure, and mixing enthalpies of the system were performed. The mixing enthalpy was calculated on a fine concentration mesh to make possible the accurate determination of its second concentration derivative. The results are compared to calculations performed for the related compound Ti1−xAlxN and with experiments. The mixing enthalpy is discussed in the context of isostructural spinodal decomposition. It is shown that the magnetism is the key to understand the difference between the Cr- and Ti-containing systems. Cr1−xAlxN turns out to be more stable against spinodal decomposition than Ti1−xAlxN, especially for AlN-rich samples which are of interest in cutting tools applications.
653		a ab initio calculations
653		a aluminium compounds
653		a band structure
653		a chromium compounds
653		a enthalpy
653		a lattice constants
653		a magnetic materials
653		a spinodal decomposition
653		a titanium compounds
653		a NATURAL SCIENCES
653		a NATURVETENSKAP
700	1	a Marten, Tobias,d 1979-u Linköpings universitet,Tekniska högskolan,Teoretisk Fysik4 aut0 (Swepub:liu)tobma87
700	1	a Abrikosov, Igor,d 1965-u Linköpings universitet,Tekniska högskolan,Teoretisk Fysik4 aut0 (Swepub:liu)igoab43
700	1	a Karimi, A.u Swiss Federal Institute of Technology Lausanne, Switzerland4 aut
710	2	a Linköpings universitetb Tekniska högskolan4 org
773	0	t Journal of Applied Physicsd : AIP Publishingg 102:044314q 102:044314x 0021-8979x 1089-7550
856	4	u https://liu.diva-portal.org/smash/get/diva2:262182/FULLTEXT01.pdfx primaryx Raw objecty fulltext:print
856	4	u http://liu.diva-portal.org/smash/get/diva2:262182/FULLTEXT01
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-41330
856	4 8	u https://doi.org/10.1063/1.2773625

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Av författaren/redakt...: Alling, Björn, 1 ...; Marten, Tobias, ...; Abrikosov, Igor, ...; Karimi, A.

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Av lärosätet: Linköpings universitet

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