Density functional theory insights into ternary layered boride MoAlB

被引:126
|
作者
Bai, Yuelei [1 ,2 ]
Qi, Xinxin [1 ,2 ]
Duff, Andrew [3 ]
Li, Ning [1 ,2 ]
Kong, Fanyu [1 ,2 ]
He, Xiaodong [1 ,2 ]
Wang, Rongguo [1 ,2 ]
Lee, Wiliam Edward [4 ]
机构
[1] Harbin Inst Technol, Natl Key Lab Sci & Technol Adv Composites Special, Harbin 150080, Peoples R China
[2] Harbin Inst Technol, Ctr Composite Mat & Struct, Harbin 150080, Peoples R China
[3] Hartree Ctr, STFC Daresbury Lab, Sci Comp Dept, Warrington WA4 4AD, Cheshire, England
[4] Imperial Coll London, Dept Mat, South Kensington Campus, London SW7 2AZ, England
基金
中国国家自然科学基金; 高等学校博士学科点专项科研基金; 中国博士后科学基金;
关键词
MAB phases; Layered structure; First principles; Electronic structure; Bonding; Elastic properties; HIGH-TEMPERATURE OXIDATION; ELASTIC PROPERTIES; MECHANICAL-PROPERTIES; TRANSITION-METAL; COMBUSTION SYNTHESIS; CRYSTAL-STRUCTURE; TI2ALC; PHASES; BEHAVIOR; TI3ALC2;
D O I
10.1016/j.actamat.2017.04.031
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Density functional theory is used to provide theoretical insights into the ternary nanolaminated and layered transition metal boride (MAB phase) of MoAlB, with calculations of crystal structure, electronic structure, lattice dynamics and elastic properties, including a corresponding hypothetical MAX phase compound Mo2AlC for comparison. The calculated atomic configuration matches well with experiment. The metal-like electronic structure contributes to the physical origin of the high electrical conductivity of MoAlB. Strong covalent bonding is present between the B atoms, as well as between the Mo and B atoms, and significantly the much weaker Al-Al bonds are consistent with the high fracture toughness and damage tolerance seen in MoAlB. With increasing pressure, the shrinkage is highest along the b axis, and lowest along the c axis. From the calculated second-order elastic constants, the bulk moduli B, shear moduli G, Young's moduli E and Poisson ratio mu are 207 GPa, 137 GPa, 336 GPa and 0.23, respectively. The G/B ratio of 0.66-similar in magnitude to values in MAX phases-demonstrate similarities in properties between MAB and MAX phases. Lattice dynamics are examined in detail, with 9 Raman-active modes and 6 infrared-active modes identified and analyzed in terms of their atomic motion and wavenumbers. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:69 / 81
页数:13
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