{"title":"Unintuitive alloy strengthening by addition of weaker elements","authors":"Dharmendra Pant, Dilpuneet S. Aidhy","doi":"10.1038/s41524-025-01576-8","DOIUrl":null,"url":null,"abstract":"<p>A positive correlation between strength and elastic modulus is generally observed in metallic alloys, where the addition of a stronger element such as Mo, W, or Cr increases both the strength and elastic modulus. Our density functional theory (DFT) calculations explain an opposite experimentally measured trend, i.e., the addition of a weaker element such as Ti, Hf, or Zr enhances the yield strength in specific high entropy alloys (HEAs). We show that the underlying mechanism is the lower bond stiffness of the weaker element, which causes larger local lattice distortion (LLD). Higher lattice distortion pins the movement of dislocations, causing solid solution strengthening, thereby raising the strength in body-centered cubic (BCC) refractory HEAs. We show this unintuitive behavior in Ti-based HEAs, i.e., Ti<sub>x</sub>MoNbTaW, and compare it with the conventional behavior in Mo<sub>x</sub>NbTiV<sub>0.3</sub>Zr.</p>","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"35 1","pages":""},"PeriodicalIF":9.4000,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"npj Computational Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1038/s41524-025-01576-8","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
A positive correlation between strength and elastic modulus is generally observed in metallic alloys, where the addition of a stronger element such as Mo, W, or Cr increases both the strength and elastic modulus. Our density functional theory (DFT) calculations explain an opposite experimentally measured trend, i.e., the addition of a weaker element such as Ti, Hf, or Zr enhances the yield strength in specific high entropy alloys (HEAs). We show that the underlying mechanism is the lower bond stiffness of the weaker element, which causes larger local lattice distortion (LLD). Higher lattice distortion pins the movement of dislocations, causing solid solution strengthening, thereby raising the strength in body-centered cubic (BCC) refractory HEAs. We show this unintuitive behavior in Ti-based HEAs, i.e., TixMoNbTaW, and compare it with the conventional behavior in MoxNbTiV0.3Zr.
期刊介绍：
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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