NDLI: Theoretical Study on the Structural, Elastic, Electronic and Thermodynamic Properties of Long-Period Superstructures h- and $r-Al_{2}$Ti under High Pressure

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Theoretical Study on the Structural, Elastic, Electronic and Thermodynamic Properties of Long-Period Superstructures h- and $r-Al_{2}$Ti under High Pressure

Content Provider	MDPI
Author	Wen, Yufeng Zeng, Xianshi Ye, Yuanxiu Gou, Qingdong Liu, Bo Lai, Zhangli Jiang, Daguo Sun, Xinyuan Wu, Minghui
Copyright Year	2022
Description	The formations of long-period superstructures strongly influence the properties of Al-rich L1 $0$ -TiAl intermetallic alloys. To soundly understand the role of the superstructures in the alloys, fundamentals about them have to be known. In the present work, the structural, elastic, electronic and thermodynamic properties of h- and r-Al $2$ Ti long-period superstructures under pressure up to 30 GPa were systematically investigated using first-principles calculations based on density functional theory. The pressure dependence of structural parameters, single-crystal elastic constants, polycrystalline elastic modulus, Cauchy pressures and elastic anisotropy were successfully calculated and discussed. The total and partial densities of states at different pressures were also successfully calculated and discussed. Furthermore, combining with quasi-harmonic approximation, the effects of the pressure on the temperature dependent volume, isothermal bulk modulus, thermal expansion coefficient, heat capacity and Gibbs free energy difference were successfully obtained and discussed. Our results were consistent with the available experimental and theoretical values.
Starting Page	4236
e-ISSN	19961944
DOI	10.3390/ma15124236
Journal	Materials
Issue Number	12
Volume Number	15
Language	English
Publisher	MDPI
Publisher Date	2022-06-15
Access Restriction	Open
Subject Keyword	Materials First-principles Calculations High Pressure Structural Properties Elastic Properties Electronic Structures Thermodynamic Properties Long-period Superstructures
Content Type	Text
Resource Type	Article

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