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Effect of carbon vacancies on thermodynamic properties of TiC-ZrC mixed carbides
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Mat Ctr Leoben Forsch GmbH, A-8700 Leoben, Austria.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Physical Metallurgy.ORCID iD: 0000-0003-3598-2465
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
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2014 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 46, 87-91 p.Article in journal (Refereed) Published
Abstract [en]

Thermodynamic properties of a TiZrC mixed carbide system are investigated by first-principles methods within density functional theory. Carbon vacancies are found to have a significant contribution to the thermodynamics of TiZrC mixed carbides. The temperature effect on the thermodynamic properties of the system is calculated taking into consideration the corresponding electronic and vibrational thermal excitations.

Place, publisher, year, edition, pages
2014. Vol. 46, 87-91 p.
Keyword [en]
Ab initio calculation, Carbides, Thermodynamics, Metal and alloys, Phase diagram
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-150908DOI: 10.1016/j.calphad.2014.02.005ISI: 000340325700009Scopus ID: 2-s2.0-84896514390OAI: oai:DiVA.org:kth-150908DiVA: diva2:746771
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VINNOVA
Note

QC 20140915

Available from: 2014-09-15 Created: 2014-09-11 Last updated: 2017-12-05Bibliographically approved

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Odqvist, JoakimDilner, DavidKorzhavyi, Pavel

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Razumovskiy, VsevolodRuban, AndreiOdqvist, JoakimDilner, DavidKorzhavyi, Pavel
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Multiscale Materials ModellingPhysical MetallurgyComputational ThermodynamicsMaterials Technology
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Metallurgy and Metallic Materials

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