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Research Article | Open Access

Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C

Xinxin QIa, Weilong YINa, Sen JINb, Aiguo ZHOUb, Xiaodong HEa, Guangping SONGa, Yongting ZHENGa, Yuelei BAIa( )
National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, China
School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China
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Abstract

Mo2Ga2C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties. To understand this unique MAX phase structure and promote possible future applications, the structure, chemical bonding, and mechanical and thermodynamic properties of Mo2Ga2C were investigated by first-principles. Using the "bond stiffness" model, the strongest covalent bonding (1162 GPa) was formed between Mo and C atoms in Mo2Ga2C, while the weakest Ga-Ga (389 GPa) bonding was formed between two Ga-atomic layers, different from other typical MAX phases. The ratio of the bond stiffness of the weakest bond to the strongest bond (0.33) was lower than 1/2, indicating the high damage tolerance and fracture toughness of Mo2Ga2C, which was confirmed by indentation without any cracks. The high-temperature heat capacity and thermal expansion of Mo2Ga2C were calculated in the framework of quasi-harmonic approximation from 0 to 1300 K. Because of the metal-like electronic structure, the electronic excitation contribution became more significant with increasing temperature above 300 K.

Keywords

MAX phasefirst-principlesdamage toleranceheat capacitythermal expansion

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Journal of Advanced Ceramics
Volume 11 Issue 2,
February 2022
Pages 273-282
DOI: 10.1007/s40145-021-0531-9
Cite this article:
QI X, YIN W, JIN S, et al. Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C. Journal of Advanced Ceramics, 2022, 11(2): 273-282. https://doi.org/10.1007/s40145-021-0531-9

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Received: 21 June 2021
Revised: 27 August 2021
Accepted: 31 August 2021
Published: 11 January 2022
© The Author(s) 2021.

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