压力作用下Mg<sub>2</sub>X(X=Si, Ge)相热力学性质的第一性原理研究

张乐婷; 赵宇宏; 孙远洋; 邓世杰; 吉如意; 韩培德; 张乐婷; 赵宇宏; 孙远洋; 邓世杰; 吉如意; 韩培德

doi:10.11858/gywlxb.20170630

[1]

陈茜, 谢泉, 杨创华, 等.掺杂Mg₂Si电子结构及光学性质的第一性原理计算[J].光学学报, 2009, 29(1):229-235. http://cqvip.com/QK/95626X/200901/29234382.html

CHEN Q, XIE Q, YANG C H, et al.First-principles calculation of electronic structure and optical properties of Mg₂Si with doping[J].Acta Optica Sinica, 2009, 29(1):229-235. http://cqvip.com/QK/95626X/200901/29234382.html

[2]

傅利, 赵宇宏, 杨晓敏, 等.Mg-Al-Si-Ca合金系金属间化合物的电子结构和力学性能的第一性原理计算[J].稀有金属材料与工程, 2014, 43(11):2733-2738. http://www.cnki.com.cn/Article/CJFDTotal-COSE201411035.htm

FU L, ZHAO Y H, YANG X M, et al.First-principle calculation for electronic structure and mechanical properties of intermetallics in Mg-Al-Si-Ca Alloy[J].Rare Metal Materials and Engineering, 2014, 43(11):2733-2738. http://www.cnki.com.cn/Article/CJFDTotal-COSE201411035.htm

[3]

ZHANG J, FAN Z, WANG Y Q, et al.Microstructural development of Al-15 wt.% Mg₂Si in situ composite with mischmetal addition[J].Materials Science and Engineering A, 2000, 281(1/2):104-112. https://www.researchgate.net/publication/271916998_Application_Prospects_and_Microstructural_Features_in_Laser-Induced_Rapidly_Solidified_High-Entropy_Alloys

[4]

余本海, 刘墨林, 陈东.第一性原理研究Mg₂Si同质异相体的结构、电子结构和弹性性质[J].物理学报, 2011, 60(8):584-594. http://wuxizazhi.cnki.net/Sub/jcwl/a/WLXB201107076.html

YU B H, LIU M L, CHEN D.First principles study of structural, electronic and elastic properties of Mg₂Si polymorphs[J].Acta Physica Sinica, 2011, 60(8):584-594. http://wuxizazhi.cnki.net/Sub/jcwl/a/WLXB201107076.html

[5]

TANI J, KIDO H.First-principles and experimental studies of impurity doping into Mg₂Si[J].Intermetallics, 2008, 16(3):418-423. doi: 10.1016/j.intermet.2007.12.001

[6]

JUND P, VIENNOIS R, COLINET C, et al.Lattice stability and formation energies of intrinsic defects in Mg₂Si and Mg₂Ge via first principles simulations[J].Journal of Physics:Condensed Matter, 2013, 25(3):4469-4487.

[7]

GANESHAN S, SHANG S L, WANG Y, et al.Temperature dependent elastic coefficients of Mg₂X (X=Si, Ge, Sn, Pb) compounds from first-principles calculations[J].Journal of Alloys and Compounds, 2010, 498(2):191-198. doi: 10.1016/j.jallcom.2010.03.153

[8]

WANG H, JIN H, CHU W, et al.Thermodynamic properties of Mg₂Si and Mg₂Ge investigated by first principles method[J].Journal of Alloys and Compounds, 2010, 499(1):68-74. doi: 10.1016/j.jallcom.2010.01.134

[9]

张建新, 高爱华, 郭学锋, 等.Mg-Sn-Si合金中Mg₂(Si, Sn)复合相的结构与性能研究[J].物理学报, 2013, 62(17):483-488.

ZHANG J X, GAO A H, GUO X F, et al.Study on microstructure and poperties of Mg₂(Si, Sn) compound phase in Mg-Sn-Si magnesium alloy[J].Acta Physica Sinica, 2013, 62(17):483-488.

[10]

SHI D M, WEN B, MELNIK R.First-principles studies of Al-Ni intermetallic compounds[J].Journal of Solid State Chemistry, 2009, 182(10):2664-2669. doi: 10.1016/j.jssc.2009.07.026

[11]

WANG F, SUN S J, YU B, et al.First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:stability, electronic structures, elastic properties and thermodynamic properties[J].Transactions of Nonferrous Metals Society of China, 2016, 26(1):203-212. doi: 10.1016/S1003-6326(16)64107-9

[12]

FAGAN S B, MOTA R, BAIERLE R J.Stability investigation and thermal behavior of a hypothetical silicon nanotube[J].Journal of Molecular Structure, 2001, 539(1/2/3):101-106. https://www.sciencedirect.com/science/article/pii/S0166128000007776

[13]

CHADI D J.Special points for Brillouin-zone integrations[J].Physical Review B, 1977, 16(4):5188-5192.

[14]

FISCHER T H, ALMLOF J.General methods for geometry and wave function optimization[J].Journal of Physical Chemistry, 1992, 96(24):9768-9774. doi: 10.1021/j100203a036

[15]

TANI J, KIDO H.Lattice dynamics of Mg₂Si and Mg₂Ge compounds from first-principles calculations[J].Computational Materials Science, 2008, 42(3):531-536. doi: 10.1016/j.commatsci.2007.08.018

[16]

CAO Y, ZHU J C, NONG Z S, et al.First-principles studies of the structural, elastic, electronic and thermal properties of Ni₃Nb[J].Computational Materials Science, 2013, 77(3):208-213.

[17]

PUGH S F.Relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J].Philosophical Magazine, 1954, 45(367):823-843.

[18]

任玉艳, 刘桐宇, 李英民.Mg₂Si金属间化合物的结构稳定性, 热力学和力学性能的第一性原理计算[J].中国科学:物理学力学天文学, 2016, 46(8):26-33. http://wuxizazhi.cnki.net/Sub/jcwl/a/WLXB201107076.html

REN Y Y, LIU T Y, LI Y M.First-principles calculation on structure stability, thermodynamic and mechanical properties of Mg₂Si intermetallics[J].Scientia Sinica physica, Mechanica and Astronomica, 2016, 46(8):26-33. http://wuxizazhi.cnki.net/Sub/jcwl/a/WLXB201107076.html

[19]

常少梅.压力作用下Mg₂X(X=Sn, Ge, Si)晶体结构与弹性性质[J].兰州理工大学学报, 2012, 38(5):168-171.

CHANG S M.Structural and elastic properties of Mg₂X (X=Sn, Gn, Si) under pressure[J].Journal of Lanzhou University of Technology, 2012, 38(5):168-171.

[20]

GUO S D.First-principles calculations of Mg₂X (X=Si, Ge, Sn) semiconductors with the calcium fluorite structure[J].Journal of Semiconductors, 2015, 36(5):8-13.