First-principles study on mechanical properties of LaMg3 and LaCuMg2

With the substitution of part Mg in LaMg 3 by Cu, the elastic constants C 11 and C 12 increase while C 44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉(100) shear. Furthermore, the bulk modulus B increases, while the shear modulus G , elastic modulus E and anisotropi...

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Bibliographic Details
Published in:Journal of Central South University 2014-06, Vol.21 (6), p.2136-2142
Main Authors: Wang, Ming-hui, Pan, Rong-kai, Li, Peng-bo, Bian, Nan, Tang, Bi-yu, Peng, Li-ming, Ding, Wen-jiang
Format: Article
Language:English
Subjects:
Engineering
Metallic Materials
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Summary:With the substitution of part Mg in LaMg 3 by Cu, the elastic constants C 11 and C 12 increase while C 44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉(100) shear. Furthermore, the bulk modulus B increases, while the shear modulus G , elastic modulus E and anisotropic ratio A are reduced. The calculated Debye temperature of LaCuMg 2 is lower, implying the weaker interaction between atoms in LaCuMg 2 . Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg 3 and LaCuMg 2 is in the 〈100〉 direction. The ideal shear strength on the slip system of LaMg 3 is greater than LaCuMg 2 . The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.
ISSN:2095-2899
2227-5223
DOI:10.1007/s11771-014-2163-5