Ab initio thermo-elasticity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si39.svg" display="inline" id="d1e1073"><mml:mi>δ</mml:mi></mml:math>-MH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si7.svg" display="inline" id="d1e1078"><mml:msub><mml:mrow /><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math> (M<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si8.svg" display="inline" id="d1e1086"><mml:mo>=</mml:mo></mml:math>Zr, Ti)
نویسندگان
چکیده
In the present work, we report results of a systematic ab initio study thermo-elastic properties δ-MH1.5 (M=Zr, Ti). This investigation serves three purposes: (i) Elucidate fully anisotropic temperature dependent elastic constants hydrides, (ii) address discrepancies in thermal expansion data reported literature and (iii) provide input for thermodynamic-based phase-transformation modelling. Due to reduced contribution from vibrational free energy strain energy, agreement with experimental observations find that stiffness hydrides vary much lesser degree than matrix. For δ-ZrH1.5, further Zener’s anisotropy ratio varies temperature. Regarding linear expansion, our indicate it is highly dependent. With exception few outliers, DFT concurs well data, if range over which was measured taken into account.
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2023
ISSN: ['1879-0801', '0927-0256']
DOI: https://doi.org/10.1016/j.commatsci.2022.111953