Phase stability and mechanical properties of Ni3(Al1-xVx) ternary alloys: First principles study

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2025-09-19 DOI:10.1016/j.physb.2025.417829

Peng Guangwei, Zhan Ting, Wei Xiang, Xia Jingyao

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Abstract

This study investigates Ni₃(Al_1-xV_x) (0 ≤ x ≤ 1)alloys with L1₂ and D0₂₂ via first-principles calculations. Results show Al/V atoms undergo amplitude modulation decomposition in Ni₃(Al,V), minimizing lattice distortion and enabling phase transitions. For 0 ≤ x ≤ 0.625, L1₂ exhibits lower formation and mixing enthalpies than D0₂₂, with the lowest mixing enthalpy (0.58 kJ/mol) at x = 0.5, confirming superior thermal stability. L1₂'s Fermi level displays a pseudo-bandgap with minimal density of states (DOS) at x = 0.5, while its high-frequency phonon DOS distribution enhances stability. Mechanically, L1₂-Ni₃(Al_0.5V_0.5) achieves optimal hardness (12.32 GPa) and fracture toughness (21.96 MPa m^1/2), outperforming other compositions. These findings consistent with experimental mechanical properties and phase diagrams in literatures, revealing atomic/electronic mechanisms behind stability and performance.

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Ni3（Al1-xVx）三元合金的相稳定性和力学性能：第一性原理研究

采用第一性原理计算方法研究了含L12和D022的Ni3(Al1-xVx)（0≤x≤1）合金。结果表明，Al/V原子在Ni3（Al，V）中进行振幅调制分解，使晶格畸变最小化，并使相变成为可能。当0≤x≤0.625时，L12的生成焓和混合焓均低于D022，在x = 0.5时，L12的混合焓最低，为0.58 kJ/mol，具有较好的热稳定性。L12的费米能级在x = 0.5时表现出最小态密度（DOS）的伪带隙，而其高频声子DOS分布增强了稳定性。力学性能方面，L12-Ni3（Al0.5V0.5）具有最佳的硬度（12.32 GPa）和断裂韧性（21.96 MPa m1/2），优于其他成分。这些发现与文献中的实验力学性能和相图一致，揭示了稳定性和性能背后的原子/电子机制。

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来源期刊

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces