First-principles calculations on structural and electronic properties of Al18Mg3M2 phases (M = Sc, Ti, Cr, Mn and Zr)

被引：0

作者：

Du, Xiao-Ming ^{[1
]}

Dong, Zhen Biao ^{[1
]}

Ma, Ping ^{[2
]}

Wu, Er-Dong ^{[2
]}

机构：

[1] Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China

[2] Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China

来源：

OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS | 2014年 / 8卷 / 9-10期

关键词：

Al18Mg3M2; compounds; First-principle calculation; Stability; Electronic structure; BRILLOUIN-ZONE INTEGRATIONS; SCANDIUM; SYSTEMS;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The plane-wave ultrasoft pseudopotential method based on the density-functional theory has been used to calculate the crystal, electronic structures and the stability of Al18Mg3M2 (M = Sc, Ti, Cr, Mn and Zr) compounds with cubic structure. The calculated results show that stability of Al18Mg3M2 componds decreases in the order Al18Mg3Mn2 < Al18Mg3Cr2 < Al18Mg3Ti2 < Al18Mg3Sc2 < Al18Mg3Zr2. The density of states and charge density analyses show that the bondings of Al18Mg3M2 compounds have both covalent and ionic properties and the all crystals exhibit a metallic feature. The bonding nature of Al18Mg3M2 compounds is investigated, showing stronger covalent bonding between transition metal atoms and Al than between Al and Al, between Mg and Al.

引用

页码：916 / 920

页数：5

共 50 条

[1] Calculated elastic and thermodynamic properties of Al18Mg3M2 (M = Sc, Ti, Cr, Mn and Zr) phases
Du Xiaoming
Dong Zhen Biao
Li Jing
Wu Erdong
OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, 2015, 9 (1-2): : 158 - 164
[2] First-principles calculations on electronic, mechanical and optical properties of ScMC 2 (M = Ti, V, Cr, and Mn) ternary carbides
Shah, Rohail Ali
Rafiq, M. A.
Haseeb, M.
Rasul, M. N.
Khan, S. Masroor
Hussain, Altaf
PHYSICA B-CONDENSED MATTER, 2024, 685
[3] First-Principles Study of the Structural, Mechanical, Electronic, and Thermodynamic Properties of AlCu2M (M = Ti, Cr, Zr, Sc, Hf, Mn, Pa, Lu, Pm) Ternary Intermetallic Compounds
Guo, Yu
Jiang, Bo
Zhang, Xun
Li, Shikang
MATERIALS, 2024, 17 (14)
[4] Trends in electronic structures and structural properties of MAX phases: a first-principles study on M2AlC (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta), M2AlN, and hypothetical M2AlB phases
Khazaei, Mohammad
Arai, Masao
Sasaki, Taizo
Estili, Mehdi
Sakka, Yoshio
JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (50)
[5] First-principles Calculations of Ordering Behavior and Mechanical Properties of Al3(Sc0.75M0.25)(M=Ti, Y, Zr and Hf) Intermetallics
Zhou, Zeyou
Wu, Bo
Zheng, Xiaoqing
Hu, Kangming
Chen, Kailu
Chen, Chaoyang
Chen, Tong
Huang, Weilin
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2019, 48 (03): : 879 - 884
[6] First-principles Calculations of Ordering Behavior and Mechanical Properties of Al3(Sc0.75M0.25)(M=Ti, Y, Zr and Hf) Intermetallics
Zhou Zeyou
Wu Bo
Zheng Xiaoqing
Hu Kangming
Chen Kailu
Chen Chaoyang
Chen Tong
Huang Weilin
RARE METAL MATERIALS AND ENGINEERING, 2019, 48 (03) : 879 - 884
[7] First-principles calculations of structural, electronic, elastic, and thermal properties of phase M2CdC (M = Sc, V, and Nb)
Mebrek, Moued
Zemouli, Mostefa
Berber, Mohamed
INDIAN JOURNAL OF PHYSICS, 2023, 97 (10) : 2991 - 3002
[8] First-principles calculations of structural, electronic, elastic, and thermal properties of phase M2CdC (M = Sc, V, and Nb)
Moued Mebrek
Mostefa Zemouli
Mohamed Berber
Indian Journal of Physics, 2023, 97 : 2991 - 3002
[9] First-principles study on the structure and electronic properties of M2CSx (M = Sc, Ti, Y, Zr and Hf, x=1, 2)
Zhu, Huaijin
Qiu, Nianxiang
Fang, Gang
Du, Shiyu
RSC ADVANCES, 2023, 13 (31) : 21690 - 21702
[10] Mechanical properties of M-Zr (M=Cr, Al, Mn) co-doped ceria: A first-principles study
Xiao, Wei
Shi, Jingmin
Sun, Lu
Wang, Xue
Zhou, Gege
Yan, Jiasi
2020 INTERNATIONAL SYMPOSIUM ON ENERGY ENVIRONMENT AND GREEN DEVELOPMENT, 2021, 657

← 1 2 3 4 5 →