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Title: First-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements
Authors: Ouyang, Y.
Tao, X.
Zeng, F.
Chen, H.
Du, Y.
Feng, Y. 
He, Y.
Keywords: Debye temperature
Elastic constants
Heat capacity
Thermal expansion coefficient
Issue Date: 1-Aug-2009
Citation: Ouyang, Y., Tao, X., Zeng, F., Chen, H., Du, Y., Feng, Y., He, Y. (2009-08-01). First-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements. Physica B: Condensed Matter 404 (16) : 2299-2304. ScholarBank@NUS Repository.
Abstract: The elastic constants of the Al, Mg and rare earth (RE) lanthanide elements have been calculated at T=0 K by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The bulk moduli, shear moduli, Young's moduli and Poisson's ratio of poly-crystalline solid are estimated from the calculated elastic constants of single crystal. Based on the quasi-harmonic Debye model, the Debye temperature, heat capacity, Grüneisen parameter and linear thermal expansion coefficient are also estimated. The present calculated results are in reasonable agreement with the available experimental data and other theoretical results. The present calculation of elastic constants for Ce also indicates that the PAW potential (named "Ce_3"), for which one f electron is kept frozen in the core and hence fix the valency of Ce to three (Ce_3) does not yield good results for the elastic constants. Crown Copyright © 2009.
Source Title: Physica B: Condensed Matter
ISSN: 09214526
DOI: 10.1016/j.physb.2009.04.032
Appears in Collections:Staff Publications

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