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Calculations of thermophysical properties of cubic carbides and nitrides using the Debye–Grüneisen model

Lu, Xiao-Gang and Selleby, Malin and Sundman, Bo Calculations of thermophysical properties of cubic carbides and nitrides using the Debye–Grüneisen model. (2007) Acta Materialia, 55 (4). 1215-1226. ISSN 1359-6454

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Official URL: http://dx.doi.org/10.1016/j.actamat.2006.05.054


The thermal expansivities and heat capacities of MX (M = Ti, Zr, Hf, V, Nb, Ta; X = C, N) carbides and nitrides with NaCl structure were calculated using the Debye–Gru¨neisen model combined with ab initio calculations. Two different approximations for the Grüneisen parameter c were used in the Debye–Gru¨neisen model, i.e. the expressions proposed by Slater and by Dugdale and MacDonald. The thermal electronic contribution was evaluated from ab initio calculations of the electronic density of states. The calculated results were compared with CALPHAD assessments and experimental data. It was found that the calculations using the Dugdale–MacDonald c can account for most of the experimental data. By fitting experimental heat capacity and thermal expansivity data below the Debye temperatures, an estimation of Poisson’s ratio was obtained and Young’s and shear moduli were evaluated. In order to reach a reasonable agreement with experimental data, it was necessary to use the logarithmic averaged mass of the constituent atoms. The agreements between the calculated and the experimental values for the bulk and Young’s moduli are generally better than the agreement for shear modulus.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Acta Materialia website : http://www.sciencedirect.com/science/journal/13596454
HAL Id:hal-04251058
Audience (journal):International peer-reviewed journal
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Institution:Other partners > Royal Institute of Technology – KTH (SWEDEN)
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Deposited On:29 Apr 2009 08:38

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