Electronic structural, elastic properties of MgCu2 and Mg2Si phases based on first-principles calculations

ZHANG Le-ting, HOU Hua, WEN Zhi-qin, GUO Ya-qiong

（School of Materials Science and Engineering， North University of China， Taiyuan 030051， China）

Abstract：  The properties of MgCu2 and Mg2Si phases were discussed by the first-principle calculations, which include electronic structure, structural stability and elastic properties. The calculated structural parameters tally with experimental and previous theoretical data. The results of formation heat and cohesive energy indicate that MgCu2 has stronger structural stability and Mg2Si has stronger alloying ability. The calculated results of shear modulus G, bulk modulus B and Youngs modulus E indicate that MgCu2 is ductile material and Mg2Si is brittle material with larger stiffness. The calculation results of density of state (DOS) and population analysis show that the Mg2Si has stronger ionic bond.

Key words：  first-principles; MgCu2; Mg2Si; electronic structure; elastic properties

CLD number：  TB303Document code：  A

Article ID：  1674-8042（2017）03-0289-06  doi：  10.3969/j.issn.1674-80422017-03-013

References

［1］ZHANG Tong-jun, LI Xing-guo. Applications of magnesium alloys and progress of metallic magnesium industry in China. Materials Review, 2002, 16（7）： 11-13.
［2］Aghion E, Bronfin B. Magnesium alloys development towards the 21st century. Materials Science Forum, 2000, 350： 19-30.
［3］Polmear I J. Magnesium alloys and applications. Materials science and technology, 1994, 10（1）： 1-16. 
［4］SHI Dong-min, WEN Bin, Melnik R, et al. First-principles studies of Al-Ni intermetallic compounds. Journal of Solid State Chemistry, 2009, 182（10）：  2664-2669.
［5］Perdew J P, WANG Yue. Accurate and simple analytic representation of the electron-gas correlation energy. Physical review B： Condensed matter, 1992, 45（23）： 13244.
［6］Fagan S B, Mota R, Baierle R J, et al. Stability investigation and thermal behavior of a hypothetical silicon nanotube. Journal of Molecular Structure, 2001, 539（1/2/3）： 101-106.
［7］Chadi D J. Special points for Brillouin-zone integrations. Physical Review B：  Condensed Matter, 1977, 16（4）： 5188-5192.
［8］Fischer T H, Almlof J. General methods for geometry and wave function optimization. Journal of Physical Chemistry, 1992, 96（24）： 9768-9774.
［9］ZHOU Dian-wu, XU Shao-hua, ZHANG Fu-quan. First-principles calculations of structural stabilities and elastic properties of AB2 type intermetallics in ZA62 magnesium alloy. Acta Metallurgica Sinica, 2010, 46（1）： 97-103.
［10］YANG Zhi-wen, SHI Dong-min, WEN Bin, et al. First-principles studies of Ca-X （X=Si, Ge, Sn, Pb） intermetallic compounds. Journal of Solid State Chemistry,  2010, 183： 136-143.
［11］Ganeshan S, Shang S L, Zhang H, et al. Elastic constants of binary Mg compounds from first-principles calculations. Intermetallics, 2009, 17（5）： 313-318.
［12］Nayeb-Hashemi A, Clark J B. Phase diagrams of binary magnesium alloys. Workshops on Abstract State Machines, 1988： 353.
［13］LI Chong-he, Hoe J L, WU Ping. Empirical correlation between melting temperature and cohesive energy of binary Laves phases. Journal of Physics and Chemistry of Solids, 2003, 64（2）： 201-212.
［14］ZHANG Hui, SHANG Shun-li, James E S, et al. Enthalpies of formation of magnesium compounds from first-principles calculations. Intermetallics, 2009, （17）： 878-885.
［15］REN Yu-yan, LIU Tong-yu, LI Ying-min. First-principles calculation on structure stability, thermodynamic and mechanical properties of Mg2Si intermetallics. Science Sinica, 2016, 46： 084611.
［16］Aydin S, Simsek M. First-principles calculations of elemental crystalline boron phases under high pressure： Orthorhombic B28 and tetragonal B48. Journal of Alloys and Compounds, 2011, 509（17）： 5219-5229.
［17］LIU Qi-jun, LIU Zheng-tang, FENG Li-ping, et al. Mechanical and thermodynamic properties of seven phases of SrHfO3： First-principles calculations. Computational Materials Science, 2010, 48（3）： 677-679.
［18］YU Wei-yang, WANG Na, XIAO Xiao-bing, et al. First-principles investigation of the binary AB2 type phase in Mg-Al-Ca alloy： electronic structure and elastic properties. Solid State Science, 2009, 11（8）： 1400-1407.
［19］Zhou D W, Liu J S, Xu S H, et al. Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from first-principles calculations. Physica B： Condensed Matter, 2010, 405（13）： 2863-2868.

Mg2Si和MgCu2相电子结构、 弹性性能第一性原理研究

张乐婷， 侯华， 文志勤， 郭亚琼

（中北大学 材料科学与工程学院， 山西  太原  030051）

摘要:本文通过第一性原理计算研究了MgCu2和Mg2Si相的结构稳定性、 电子结构和弹性性能等。 计算的结构参数与实验理论结果非常吻合。 合金形成热和结合能计算结果表明，MgCu2具有较强的结构稳定性，Mg2Si具有较强的合金化能力。 计算的剪切模量G、 体模量B和杨氏模量E显示： MgCu2属于延性材料，Mg2Si属于脆性材料，Mg2Si的刚度较大。 态密度（DOS）和Mulliken布居数的计算表明，Mg2Si离子键较强。

关键词:第一性原理； MgCu2； Mg2Si； 电子结构； 弹性性能

引用格式： ZHANG Le-ting, HOU Hua, WEN Zhi-qin,  et al. Electronic structural, elastic properties of MgCu2 and Mg2Si phases based on first-principles calculations. Journal of Measurement Science and Instrumentation, 2017, 8（3）：  289-294. ［doi：  10.3969／j.issn.1674-8042.2017-03-13］

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