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Ab-initio study of hypothetical Ti3AlB2 and two new designed layered ordered double-transition metals MAX compound Ti2ZrAlB2
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  • Shiquan Feng,
  • Feng Guo,
  • Yongqiang Wang,
  • Chaosheng Yuan,
  • Xuerui Cheng,
  • Feng Miao
Shiquan Feng
Zhengzhou University of Light Industry
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Feng Guo
Liao Cheng University
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Yongqiang Wang
Zhengzhou University of Light Industry
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Chaosheng Yuan
Zhengzhou University of Light Industry
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Xuerui Cheng
Zhengzhou University of Light Industry
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Feng Miao
Southwest Minzu University
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Abstract

We have designed Ti3AlB2 and two new layered ordered double-transition metals MAX compound Ti2ZrAlB2 based on the structure of Ti3AlC2. By first-principles calculations with density functional theory, their structure, phase stability, elastic properties, electronic properties and thermal properties have been further investigated. Results show that they are all energetic, thermodynamically and mechanically stable. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio and Debye temperature were computed to discuss their elastic and thermal properties. Results show that they are all good ductile materials with high melting points. Density of states and electron localization function of these three phases were presented to research the chemical bonds and explore the reason limiting their melting points.
03 Apr 2022Submitted to International Journal of Quantum Chemistry
06 Apr 2022Assigned to Editor
06 Apr 2022Submission Checks Completed
09 May 2022Reviewer(s) Assigned