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First-principles study on mechanical properties of LaMg3 and LaCuMg2

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Abstract

With the substitution of part Mg in LaMg3 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 LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. 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 LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the \(\left\langle {1 \bar 1 0} \right\rangle \left( {110} \right)\) slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, China

    Ming-hui Wang  (王明辉), Rong-kai Pan  (潘荣凯), Peng-bo Li  (李鹏博), Nan Bian  (卞楠) & Bi-yu Tang  (唐壁玉)

  2. Department of Physics, Xiangtan University, Xiangtan, 411105, China

    Bi-yu Tang  (唐壁玉)

  3. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200030, China

    Li-ming Peng  (彭立明) & Wen-jiang Ding  (丁文江)

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  1. Ming-hui Wang  (王明辉)
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  2. Rong-kai Pan  (潘荣凯)
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  3. Peng-bo Li  (李鹏博)
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  4. Nan Bian  (卞楠)
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  5. Bi-yu Tang  (唐壁玉)
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  6. Li-ming Peng  (彭立明)
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  7. Wen-jiang Ding  (丁文江)
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Corresponding author

Correspondence to Bi-yu Tang  (唐壁玉).

Additional information

Foundation item: Project(51071053) supported by the National Natural Science Foundation of China; Project(X071117) supported by the Scientific Research Foundation of Guangxi University, China; Project(KF0803) supported by the Open Project of Key Laboratory of Materials Design and Preparation Technology of Hunan Province, China

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Wang, Mh., Pan, Rk., Li, Pb. et al. First-principles study on mechanical properties of LaMg3 and LaCuMg2 . J. Cent. South Univ. 21, 2136–2142 (2014). https://doi.org/10.1007/s11771-014-2163-5

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  • DOI: https://doi.org/10.1007/s11771-014-2163-5

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