The electronic structure and mechanical properties of MgCu2 Laves phase compound

W. Chen; J. Sun

doi:10.1016/j.physb.2006.02.031

The electronic structure and mechanical properties of MgCu₂ Laves phase compound

W. Chen
, J. Sun

Department of Materials Design and Innovation

Shanghai Jiao Tong University

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

Ab initio calculations have been performed to calculate the density of states (DOS), charge density distribution and enthalpy of formation of MgCu₂ Laves phase compound based on the method of augmented plane waves plus local orbitals (APW+lo) to reveal its electronic structure. The results show a covalent bonding between Cu-Cu and a metallic bonding between Mg-Cu in MgCu₂ that are similar in TiCo₂ and TiCr₂. Hardness and reduced Young's modules of the three compounds are measured by nano-indenter. Differences in the mechanic properties can be explained by the calculated bonding characteristics.

Original language	English
Pages (from-to)	279-284
Number of pages	6
Journal	Physica B: Condensed Matter
Volume	382
Issue number	1-2
DOIs	https://doi.org/10.1016/j.physb.2006.02.031
State	Published - Jun 15 2006

Keywords

Electronic structure
Laves phase
Mechanical property

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10.1016/j.physb.2006.02.031

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abstract = "Ab initio calculations have been performed to calculate the density of states (DOS), charge density distribution and enthalpy of formation of MgCu2 Laves phase compound based on the method of augmented plane waves plus local orbitals (APW+lo) to reveal its electronic structure. The results show a covalent bonding between Cu-Cu and a metallic bonding between Mg-Cu in MgCu2 that are similar in TiCo2 and TiCr2. Hardness and reduced Young's modules of the three compounds are measured by nano-indenter. Differences in the mechanic properties can be explained by the calculated bonding characteristics.",

keywords = "Electronic structure, Laves phase, Mechanical property",

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T1 - The electronic structure and mechanical properties of MgCu2 Laves phase compound

AU - Chen, W.

AU - Sun, J.

PY - 2006/6/15

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N2 - Ab initio calculations have been performed to calculate the density of states (DOS), charge density distribution and enthalpy of formation of MgCu2 Laves phase compound based on the method of augmented plane waves plus local orbitals (APW+lo) to reveal its electronic structure. The results show a covalent bonding between Cu-Cu and a metallic bonding between Mg-Cu in MgCu2 that are similar in TiCo2 and TiCr2. Hardness and reduced Young's modules of the three compounds are measured by nano-indenter. Differences in the mechanic properties can be explained by the calculated bonding characteristics.

AB - Ab initio calculations have been performed to calculate the density of states (DOS), charge density distribution and enthalpy of formation of MgCu2 Laves phase compound based on the method of augmented plane waves plus local orbitals (APW+lo) to reveal its electronic structure. The results show a covalent bonding between Cu-Cu and a metallic bonding between Mg-Cu in MgCu2 that are similar in TiCo2 and TiCr2. Hardness and reduced Young's modules of the three compounds are measured by nano-indenter. Differences in the mechanic properties can be explained by the calculated bonding characteristics.

KW - Electronic structure

KW - Laves phase

KW - Mechanical property

UR - https://www.scopus.com/pages/publications/33744910075

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DO - 10.1016/j.physb.2006.02.031

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JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 1-2

ER -

The electronic structure and mechanical properties of MgCu₂ Laves phase compound

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Keywords

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