The Effect of Alloying Element M (M = Fe, Nb, Mo, Hf, and Ta) on the Stability and Elastic Properties of Ni2(Cr,W) Superlattice: A First Principles Investigation

IF 2.4 4区物理与天体物理 Q4 PHYSICS, CONDENSED MATTER

Physics of the Solid State Pub Date : 2026-09-24 DOI:10.1134/S1063783426601736

Fuyun Wang, Jiwang Zhang, Xiaobing Zhang, Guangming Cheng, Guiyuan Zhang

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引用次数: 0

Abstract

Ni₂(Cr,W) superlattice is a newly found age-hardened phase in Haynes 230 alloy, which has great influence on the creep performance of the alloy. We have employed first-principals method based on density functional theory to elucidate the effect of multi-alloying on the stability and elastic properties of Ni₂(Cr,W) superlattice. We find that Ni₂Cr\(_{{1--2x}}\)W_xM_x (M = Fe, Nb, Mo, Hf, and Ta) superlattices are more energetically stable relative to Ni₂(Cr,W) superlattice, indicating that the studied alloying elements may improve the stability of Ni₂(Cr,W) superlattice to different extent, except for Fe based on DOS analysis. According to the elastic properties investigation, it is revealed that W + M (M = Nb, Mo, and Ta) co-alloying could improve the ductility tendency of Ni₂(Cr,W) superlattice. Mo and Nb are relatively effective alloying elements for the Ni₂(Cr,W) superlattice in terms of formation enthalpy and ductility in the studied elements.

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合金元素M （M = Fe, Nb, Mo, Hf，和Ta）对Ni2（Cr，W）超晶格稳定性和弹性的影响：第一性原理研究

Ni2（Cr，W）超晶格是Haynes 230合金中新发现的时效硬化相，对合金的蠕变性能有很大影响。采用基于密度泛函理论的第一主元方法，研究了多合金化对Ni2（Cr，W）超晶格稳定性和弹性性能的影响。我们发现Ni2Cr \(_{{1--2x}}\) WxMx （M = Fe, Nb, Mo, Hf, and Ta）超晶格相对于Ni2（Cr，W）超晶格具有更强的能量稳定性，这表明除了基于DOS分析的Fe外，所研究的合金元素可能在不同程度上提高Ni2（Cr，W）超晶格的稳定性。通过弹性性能的研究，发现W + M （M = Nb, Mo, and Ta）共合金化可以改善Ni2（Cr，W）超晶格的塑性倾向。Mo和Nb是Ni2（Cr，W）超晶格形成的有效合金元素。

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来源期刊

Physics of the Solid State 物理-物理：凝聚态物理

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

2-4 weeks

期刊介绍： Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.