First-principles calculations of lattice dynamics and thermal properties of polar solids-Reference-Cited by-同舟云学术

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First-principles calculations of lattice dynamics and thermal properties of polar solids

Published:2016-05-13 Issue:1 Volume:2 Page:
ISSN:2057-3960
Container-title:npj Computational Materials
language:en
Short-container-title:npj Comput Mater

Author:

Wang Yi,Shang Shun-Li,Fang Huazhi,Liu Zi-Kui,Chen Long-Qing

Publisher

Springer Science and Business Media LLC

Subject

Computer Science Applications,Mechanics of Materials,General Materials Science,Modelling and Simulation

Link

http://www.nature.com/articles/npjcompumats20166.pdf

Reference131 articles.

1. Tamm, I. Über die quantentheorie der molekularen lichtzerstreuung in festen körpern. Z. Phys. 60, 345–363 (1930).

2. Born, M. & Huang, K . Dynamical Theory of Crystal Lattices (Clarendn, Oxford, 1954).

3. Mittal, R., Chaplot, S. L. & Choudhury, N. Modeling of anomalous thermodynamic properties using lattice dynamics and inelastic neutron scattering. Prog. Mater. Sci. 51, 211–286 (2006).

4. van de Walle, A., Asta, M. & Ceder, G. The alloy theoretic automated toolkit: a user guide. Calphad 26, 539–553 (2002).

5. Wang, Y., Liu, Z. K. & Chen, L. Q. Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations. Acta Mater. 52, 2665–2671 (2004).

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