通过实验和模拟相结合的研究探索高耐蚀难熔高熵合金

IF 6.6 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

npj Materials Degradation Pub Date : 2024-07-24 DOI:10.1038/s41529-024-00495-1

Xinpeng Zhao, Haiyou Huang, Yanjing Su, Lijie Qiao, Yu Yan

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引用次数: 0

摘要

难熔高熵合金（HEAs）因其稳定的相结构和优异的高温性能而备受关注。在这项研究中，我们通过第一性原理计算和实验，探索了具有高耐腐蚀性的 HEAs。结果表明，TiNbTa 基 HEA 具有较低的腐蚀倾向。然而，局部化学波动（LCFs）的出现增加了 TiNbTa 基 HEAs 的腐蚀倾向。全面的 SHapley Additive exPlanations 分析发现，在具有构型 LCFs 的样品中，表面附近的原子序发生了改变。因此，腐蚀行为受到了影响。根据实验结果，退火样品表现出典型的化学偏析和耐腐蚀性下降。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

$Exploring high corrosion-resistant refractory high-entropy alloy via a combined experimental and simulation study$

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Exploring high corrosion-resistant refractory high-entropy alloy via a combined experimental and simulation study

Refractory high-entropy alloys (HEAs) have attracted considerable attention due to their stable phase structure and excellent high-temperature properties. In this work, we performed first-principles calculations, coupled with experiments, to explore HEAs with high corrosion resistance. The results revealed that TiNbTa-based HEAs exhibited a lower tendency for corrosion. However, the appearance of local chemical fluctuations (LCFs) increased the corrosion tendency of TiNbTa-based HEAs. Comprehensive SHapley Additive exPlanations analyses uncovered that in a sample with configurational LCFs, the atomic order near the surface was altered. Therefore, corrosion behavior was affected. Based on experiments, the annealed samples exhibited typical chemical segregation and declined corrosion resistance.

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来源期刊

npj Materials Degradation MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

7.80

自引率

7.80%

发文量

审稿时长

6 weeks

期刊介绍： npj Materials Degradation considers basic and applied research that explores all aspects of the degradation of metallic and non-metallic materials. The journal broadly defines ‘materials degradation’ as a reduction in the ability of a material to perform its task in-service as a result of environmental exposure. The journal covers a broad range of topics including but not limited to: -Degradation of metals, glasses, minerals, polymers, ceramics, cements and composites in natural and engineered environments, as a result of various stimuli -Computational and experimental studies of degradation mechanisms and kinetics -Characterization of degradation by traditional and emerging techniques -New approaches and technologies for enhancing resistance to degradation -Inspection and monitoring techniques for materials in-service, such as sensing technologies