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The electronic, mechanical, anisotropic and thermodynamic properties of ZrAlNi, ZrAlNi2, ZrAl5Ni2 and Zr6Al2Ni ternary intermetallics
K Wang, X Zhang, F Wang - Vacuum, 2024 - Elsevier
First-principles techniques were used to determine the mechanical characteristics, electronic
structure and thermal characteristics of the ternary intermetallics ZrAlNi, ZrAlNi 2, ZrAl 5 Ni 2 …
structure and thermal characteristics of the ternary intermetallics ZrAlNi, ZrAlNi 2, ZrAl 5 Ni 2 …
[HTML][HTML] DFT prediction of the stability and physical properties of M2GaB (M= Sc, V, Nb, Ta)
This study explored the physical properties of MAX phase borides, M 2 GaB (M= Sc, V, Nb,
Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice …
Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice …
[HTML][HTML] DFT based comparative analysis of the physical properties of some binary transition metal carbides XC (X= Nb, Ta, Ti)
Binary metallic carbides belong to technologically prominent class of compounds. Present
work theoretically explores the structural, mechanical, optoelectronic, and some thermal …
work theoretically explores the structural, mechanical, optoelectronic, and some thermal …
Elastic anisotropy and thermal properties of Zr-Al-N ternary nitrides using first-principles explorations
Y Wu, Y Duan, X Wang, M Peng, L Shen… - Materials Today …, 2022 - Elsevier
First-principles calculations based on density functional theory (DFT) were employed to
explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides (Zr 2 …
explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides (Zr 2 …
[HTML][HTML] Anisotropic Elastic and Thermal Properties of M2InX (M = Ti, Zr and X = C, N) Phases: A First-Principles Calculation
B Li, Y Duan, M Peng, L Shen, H Qi - Metals, 2022 - mdpi.com
First-principles calculations were used to estimate the anisotropic elastic and thermal
properties of Ti2lnX (X= C, N) and Zr2lnX (X= C, N) M2AX phases. The crystals' elastic …
properties of Ti2lnX (X= C, N) and Zr2lnX (X= C, N) M2AX phases. The crystals' elastic …
Two-dimensional AlN/TMO van der Waals heterojunction as a promising photocatalyst for water splitting driven by visible light
J Tao, L Xu, C Li, S ** stability and micromechanical properties of alloying atoms in aluminum matrix
J Huang, M Li, Y Liu, J Chen, Z Lai, J Hu, F Zhou, J Zhu - Vacuum, 2023 - Elsevier
In this paper, the effects of a series of alloying atoms on the stability and micromechanical
properties of aluminum alloy was studied by the first-principles calculations of density …
properties of aluminum alloy was studied by the first-principles calculations of density …
Indirect to direct band gap engineering of cubic bromide perovskite AlMgBr3 under pressure: First-principles calculations for enhanced optoelectronic applications
W Luo, R Song, S Chen, J Zhang, Y Du, Y Chen… - Journal of Physics and …, 2024 - Elsevier
Through first principles, the structural, electronic, optical, mechanical, and thermodynamic
properties of AlMgBr 3 at different pressures are investigated for the first time. At 0 GPa …
properties of AlMgBr 3 at different pressures are investigated for the first time. At 0 GPa …
First-principles study the mechanical, electronic, and thermodynamic properties of Mg-Al-Mn ternary compounds
In recent years, magnesium alloys have been used more and more widely due to their
excellent lightweight and good plasticity. But correspondingly, the requirements for the …
excellent lightweight and good plasticity. But correspondingly, the requirements for the …
First-principles investigation of the structural, electronic, and thermodynamic properties of M3AC2 MAX phases under varying temperature and pressure
This study employs first-principles (DFT) simulations to investigate the structural, electronic,
and thermodynamic properties of hexagonal M 3 AC 2 (M= Ti, V; A= Al, Si) MAX phases. The …
and thermodynamic properties of hexagonal M 3 AC 2 (M= Ti, V; A= Al, Si) MAX phases. The …