{"title":"Effects of nitrogen and oxygen co-doping on α to β phase transition in tungsten","authors":"Ananya Chattaraj, Aloke Kanjilal, Vijay Kumar","doi":"10.1557/s43578-024-01362-0","DOIUrl":null,"url":null,"abstract":"<p>β-W is a potential candidate for spintronic devices, but its formation is a challenge as it is metastable and is stabilized by O doping. Here, using ab initio calculations, we study N doping in W and find it to favor octahedral interstitial sites in α-W but tetrahedral interstitial sites in β-W. The solution energy of N in both α- and β-W is endothermic that makes a transition from α to β-W difficult. However, calculations on interaction of N and N<sub>2</sub> on small clusters of W for reactive deposition of W films show that N<sub>2</sub> dissociates on W clusters leading to the incorporation of N in the W film. Further ab initio molecular dynamics simulations on N and O co-doping in α- and β-W show that the β phase becomes energetically favorable over α-W making it possible to form β-W with low O doping and its applications in devices.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\n","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":"160 1","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2024-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1557/s43578-024-01362-0","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
β-W is a potential candidate for spintronic devices, but its formation is a challenge as it is metastable and is stabilized by O doping. Here, using ab initio calculations, we study N doping in W and find it to favor octahedral interstitial sites in α-W but tetrahedral interstitial sites in β-W. The solution energy of N in both α- and β-W is endothermic that makes a transition from α to β-W difficult. However, calculations on interaction of N and N2 on small clusters of W for reactive deposition of W films show that N2 dissociates on W clusters leading to the incorporation of N in the W film. Further ab initio molecular dynamics simulations on N and O co-doping in α- and β-W show that the β phase becomes energetically favorable over α-W making it possible to form β-W with low O doping and its applications in devices.
β-W是自旋电子器件的潜在候选材料，但它的形成是一个挑战，因为它是易陨落的，需要通过掺杂O来稳定。在此，我们利用 ab initio 计算研究了 W 中的 N 掺杂，发现它有利于 α-W 中的八面体间隙位点，但有利于 β-W 中的四面体间隙位点。N 在 α- 和 β-W 中的溶解能都是内热的，这使得从 α 到 β-W 的转变变得困难。然而，对用于反应沉积 W 薄膜的小 W 簇上的 N 和 N2 的相互作用进行的计算表明，N2 在 W 簇上解离，导致 N 加入 W 薄膜中。关于 N 和 O 在 α- 和 β-W 中共同掺杂的进一步 ab initio 分子动力学模拟表明，β 相在能量上比 α-W 更有利，从而有可能形成低 O 掺杂的 β-W，并将其应用于设备中。
期刊介绍：
Journal of Materials Research (JMR) publishes the latest advances about the creation of new materials and materials with novel functionalities, fundamental understanding of processes that control the response of materials, and development of materials with significant performance improvements relative to state of the art materials. JMR welcomes papers that highlight novel processing techniques, the application and development of new analytical tools, and interpretation of fundamental materials science to achieve enhanced materials properties and uses. Materials research papers in the following topical areas are welcome.
• Novel materials discovery
• Electronic, photonic and magnetic materials
• Energy Conversion and storage materials
• New thermal and structural materials
• Soft materials
• Biomaterials and related topics
• Nanoscale science and technology
• Advances in materials characterization methods and techniques
• Computational materials science, modeling and theory
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