First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure

First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure

We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range fr...

Full description

Bibliographic Details
Main Authors:	W. Leini, T. Zhang, Z. Wu, N. Wei
Format:	Article
Language:	English
Published:	Institute for Condensed Matter Physics 2018-03-01
Series:	Condensed Matter Physics
Subjects:	first-principles phonon elastic properties thermodynamic properties
Online Access:	https://doi.org/10.5488/CMP.21.13601

Similar Items

Exploring the effect of alloying elements on the thermoelasticity and strength of bcc Fe-based alloys by first-principles phonon calculations
by: Yang Lin, et al.
Published: (2024-05-01)

Theoretical study of the elastic and thermodynamic properties of Pt_{3}Al with the L1_{2} structure under high pressure
by: N. Wei, et al.
Published: (2015-12-01)

First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure
by: R. Yang, et al.
Published: (2017-12-01)

First-principles calculations to investigate elastic and thermodynamic properties of FeAlNixCrMn quinternary alloys
by: Chao Chang, et al.
Published: (2022-05-01)

First-principles calculations to investigate phonon dispersion, mechanical, elastic anisotropy and thermodynamic properties of an actinide-pnictide ceramic at high pressures/temperatures
by: M.H. Sahafi, et al.
Published: (2024-03-01)

Excellent high temperature elasticity and thermodynamic properties of W-Cr alloys: A first-principles study
by: Diyou Jiang, et al.
Published: (2023-03-01)

Thermodynamic and Elastic Properties of Magnesite at Mantle Conditions: First‐Principles Calculations
by: Chao Yao, et al.
Published: (2018-08-01)

First-principles calculations to investigate elastic properties, chemical bonds, electronic properties, magnetic properties, and phonon spectrum of CuNFe3 and CuNCo3
by: Qi-Qi Liang, et al.
Published: (2023-09-01)

Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations
by: Muyiwa Kehinde Bamgbose, et al.
Published: (2022-12-01)

Theoretical Study on the Structural, Elastic, Electronic and Thermodynamic Properties of Long-Period Superstructures h- and r-Al<sub>2</sub>Ti under High Pressure
by: Yufeng Wen, et al.
Published: (2022-06-01)

Elastic and electronic properties of fluorite RuO<sub>2</sub> from first principle
by: Z.J. Yang, et al.
Published: (2012-03-01)

Structural, elastic, mechanical and thermodynamic properties of HfB4 under high pressure
by: Jing Chang, et al.
Published: (2018-01-01)

Computational study of structural, elastic, electronic, phonon dispersion relation and thermodynamic properties of orthorhombic CaZrS3 for optoelectronic applications
by: M. D. Kassa, et al.
Published: (2023-05-01)

First-principles calculations to investigate mechanical, electronic, optical, and thermodynamic properties of Zr-based ternary compounds
by: Yunxuan Zhou, et al.
Published: (2023-03-01)

Phase Stability, Elastic Modulus and Elastic Anisotropy of X Doped (X = Zn, Zr and Ag) Al<sub>3</sub>Li: Insight from First-Principles Calculations
by: Jinzhong Tian, et al.
Published: (2021-12-01)

First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)
by: Qi-Qi Liang, et al.
Published: (2023-01-01)

Alloying effects of Zr, Nb, Ta, and W on thermodynamic and mechanical properties of TiC based on first-principles calculation
by: Rongqi Chen, et al.
Published: (2024-03-01)

First-Principles Study of the Elastic Properties of Nickel Sulfide Minerals under High Pressure
by: Qiuyuan Zhang, et al.
Published: (2020-08-01)

First-principles study on the thermodynamic, electronic and mechanical properties of Mg–Al–Si ternary compounds
by: Hailian Wang, et al.
Published: (2022-07-01)

First-principles calculations to investigate electronic, elastic, and optical properties of one dimensional electride Y5Si3
by: Ju Li, et al.
Published: (2021-09-01)

The structural, elastic and thermodynamic properties of intermetallic compound CeGa2
by: Çiftci Yasemin, et al.
Published: (2012-02-01)

The Stability and Elasticity in Ta-Ti-V Medium-Entropy Alloys Using First-Principles Calculations
by: Wenqiang Hu, et al.
Published: (2021-05-01)

Thermodynamic Phase Diagram and Phonon stability, Electronic and Optical Properties of FeVSb: A DFT study
by: A. Bagheri, et al.
Published: (2023-03-01)

Nonlinear Effects in the Phonon System of Diamond Crystal
by: Artem S. Naumovets, et al.
Published: (2020-04-01)

Study on Stability and Elastic Properties of β-TiX (X=Nb, Ta) Alloys From First-Principles Calculations
by: Hou Shuluo, et al.
Published: (2022-07-01)

Theoretical study of elastic, mechanical and thermodynamic properties of MgRh intermetallic compound
by: S. Boucetta
Published: (2014-03-01)

Effects of electron-phonon coupling on the phonon transport properties of the Weyl semimetals NbAs and TaAs: A comparative study
by: Shihao Han, et al.
Published: (2023-05-01)

First-principles investigation of phase stability and elastic properties of Laves phase TaCr2 by ruthenium alloying
by: Wei Shishi, et al.
Published: (2023-01-01)

Effects of fission product doping on the structure, electronic structure, mechanical and thermodynamic properties of uranium monocarbide: A first-principles study
by: Ru-Ting Liang, et al.
Published: (2023-07-01)

Lattice Stability and Elastic Properties of Zr-Ti-X Alloys (X = Al, V) by the First Principles Study
by: Wenxiong Duan, et al.
Published: (2020-10-01)

Theoretical predict the structure, elastic anisotropy and thermodynamic properties of Al5W in Al-rich region
by: Yong Pan, et al.
Published: (2023-05-01)

Effects of van der Waals interactions on the phonon transport properties of tetradymite compounds
by: M K Li, et al.
Published: (2021-01-01)

Elastic Properties of FeCr<sub>20</sub>Ni<sub>8</sub>X<i><sub>n</sub></i> (X = Mo, Nb, Ta, Ti, V, W and Zr) Austenitic Stainless Steels: A First Principles Study
by: Yuchen Dou, et al.
Published: (2019-01-01)

First-Principles Study of the Effect of Sn Content on the Structural, Elastic, and Electronic Properties of Cu–Sn Alloys
by: Lingzhi Zhang, et al.
Published: (2023-10-01)

First-Principles Design of Refractory High Entropy Alloy VMoNbTaW
by: Shumin Zheng, et al.
Published: (2018-12-01)

First-principles calculation of the effect of Ti content on the structure and properties of TiVNbMo refractory high-entropy alloy
by: Lin Chen, et al.
Published: (2020-01-01)

First-Principles Study of the Nonlinear Elasticity of Rare-Earth Hexaborides REB6 (RE = La, Ce)
by: Xianshi Zeng, et al.
Published: (2017-10-01)

Stability, Elastic and Electronic Properties of Ta<sub>2</sub>N by First-Principles Calculations
by: Longpeng Zhu, et al.
Published: (2021-04-01)

First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide
by: Qianglin Wei, et al.
Published: (2023-12-01)

Mechanical, thermal and electronic properties of CoxBy alloys: a first-principles study
by: JIN Ge, et al.
Published: (2024-04-01)