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<p>The orthorhombic phase of <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\alpha\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>α</mi> </math></EquationSource> </InlineEquation>-Mo<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C is a key component in electrocatalytic applications, as Mo<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C-based catalysts can exhibit catalytic performance comparable to or exceeding that of noble metals. Despite its technological relevance, theoretical understanding of the anisotropy in the thermal expansion and related thermoelastic properties of <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(\alpha\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>α</mi> </math></EquationSource> </InlineEquation>-Mo<InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C remains limited. In this work, first-principles calculations are employed to systematically investigate the anisotropic physical properties of orthorhombic <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(\alpha\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>α</mi> </math></EquationSource> </InlineEquation>-Mo<InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C. A simplified computational framework is introduced to predict anisotropic thermal expansion by explicitly accounting for electronic and vibrational entropy contributions. Using this approach, a comprehensive set of thermodynamic and mechanical properties is evaluated, including elastic constants, bulk, shear, and Young’s moduli, Debye temperature, Poisson’s ratio, sound velocities, elastic anisotropy, heat capacity, and thermal conductivity. The obtained results provide quantitative insight into the thermal expansion anisotropy of orthorhombic-phase materials, with implications for the rational design of Mo<InlineEquation ID="IEq8"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C-based catalytic systems.</p> Graphical abstract <p></p>

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A simplified approach to predicting thermal expansion anisotropy of solids from first principles: application to the orthorhombic phase of Mo2C

  • 期刊论文

  • 发表日期：

    2026年7月16日

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  • Dmitry Vasilyev,
  • Vladimir Gorev,
  • Renat S Ikhsanov,
  • Alexey Kartsev

摘要

The orthorhombic phase of \(\alpha\) α -Mo \(_2\) 2 C is a key component in electrocatalytic applications, as Mo \(_2\) 2 C-based catalysts can exhibit catalytic performance comparable to or exceeding that of noble metals. Despite its technological relevance, theoretical understanding of the anisotropy in the thermal expansion and related thermoelastic properties of \(\alpha\) α -Mo \(_2\) 2 C remains limited. In this work, first-principles calculations are employed to systematically investigate the anisotropic physical properties of orthorhombic \(\alpha\) α -Mo \(_2\) 2 C. A simplified computational framework is introduced to predict anisotropic thermal expansion by explicitly accounting for electronic and vibrational entropy contributions. Using this approach, a comprehensive set of thermodynamic and mechanical properties is evaluated, including elastic constants, bulk, shear, and Young’s moduli, Debye temperature, Poisson’s ratio, sound velocities, elastic anisotropy, heat capacity, and thermal conductivity. The obtained results provide quantitative insight into the thermal expansion anisotropy of orthorhombic-phase materials, with implications for the rational design of Mo \(_2\) 2 C-based catalytic systems.

Graphical abstract