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Thermodynamic and Elastic Properties of the Phases Appearing in the Lightweight La-Mg Alloys

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Abstract:

Lattice parameters, electronic and vibrational energies, enthalpies of formation at 0 and 298 K, the elasticity tensor components, Cij, polycrystalline bulk, shear and Young’s moduli based on the Hill criteria were computed for LaMg, LaMg2, LaMg3, and La5Mg41, La2Mg17, and LaMg12. The quasiharmonic approximation was used to compute the linear thermal expansion tensor, aij(T), and the constant pressure heat capacity, Cp(T). Elastic anisotropy was analyzed in terms of the Young’s moduli dependence on crystallographic direction. Results were compared with available experimental data and discussed in terms of the applications of materials from the La-Mg system.

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Periodical:

Materials Science Forum (Volume 690)

Pages:

15-18

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.690.15

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Online since:

June 2011

Authors:

Jan S. Wróbel, Louis G. Hector, Walter Wolf, Krzysztof Jan Kurzydlowski

Keywords:

Density Function Theory (DFT), Elasticity, Heat Capacity, Intermetallic, Lanthanum-Magnesium, Thermal Expansion

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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