Electronic and Elastic Properties of CaMg2 Alloy Phase under Various Pressures by Density Functional Theory

Fu, Jia1; Lin, Weihui2; Chen, Zhongren1; Wang, Keqiang1

10.1051/matecconf/20178803003

2017

2261236X

2016 INTERNATIONAL CONFERENCE ON BIOMATERIALS, NANOMATERIALS AND COMPOSITE MATERIALS (CBNCM 2016)

88

Chengdu, China

17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE

E D P SCIENCES

The influencing effect of pressure on structural, elastic and electronic properties of CaMg2 Laves phase is mainly investigated. The optimized structural parameters at zero pressure are a=b=6.250 angstrom, c=10.101 angstrom, which has good agreement with the experimental and theoretical values. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young's modulus, Poisson's ratio and anisotropy factor are determined. The results show that the applied pressure is beneficial to the elastic properties of CaMg2. The analysis of electronic density of states (DOS) and Mulliken electron population reveal the bonding characteristics in CaMg2 crystal. Finally, the Debye temperatures under different pressures are obtained from the average sound velocity.

第一 ; 通讯

英语

CPCI-S ; EI

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Materials Science, Biomaterials ; Materials Science, Composites

WOS:000392322500021

20170203234340

Binary alloys ; Biomaterials ; Calcium alloys ; Chemical bonds ; Composite materials ; Elastic moduli ; Elasticity ; Electronic density of states ; Electronic properties ; Magnesium alloys ; Nanostructured materials

Biomaterials (including synthetics):462.5 ; Alkaline Earth Metals:549.2 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Probability Theory:922.1 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Materials Science:951

Web of Science

1.Southern Univ Sci & Technol, Dept Chem Mat, Shenzhen 518055, Peoples R China
2.Taiyuan Univ Technol, Sch Mech Coll, Taiyuan 030024, Peoples R China

Fu, Jia,Lin, Weihui,Chen, Zhongren,et al. Electronic and Elastic Properties of CaMg2 Alloy Phase under Various Pressures by Density Functional Theory[C]. 17 AVE DU HOGGAR PARC D ACTIVITES COUTABOEUF BP 112, F-91944 CEDEX A, FRANCE:E D P SCIENCES,2017.