Doping Position Estimation for FeRh-based alloys

Doping Position Estimation for FeRh-based alloys | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Doping Position Estimation for FeRh-based alloys Egor Rumiantsev, Kuzma Khrabrov, Artem Tsypin, Nikita Peresypkin, and 4 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4448959/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 04 Sep, 2024 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract FeRh-based alloys have attracted considerable interest for their magnetic phase transitions and significant magnetocaloriceffects. These properties make them promising candidates for fundamental research and practical applications in areasincluding magnetic cooling and targeted drug delivery. A primary concern regarding FeRh-based alloys is Rhodium’s highcost. A potential strategy to alleviate these issues involves partially substituting Rhodium with a transition metal (therebyreducing its concentration within the alloy), as certain substitutions retain the alloy’s magnetocaloric properties. However, evenunder conditions of a particular structural type and without considering competing phases, it is unclear which atom is replacedupon the introduction of a third element. This paper addresses this ambiguity through ab initio calculations. We propose anapproach to predict whether a dopant will replace Fe or Rh, offering insights into the electronic and structural factors influencingsubstitution. Furthermore, we provide a dataset of ab initio calculations on doped FeRh alloys, facilitating future data-drivenmodeling efforts. Our findings contribute to the design of novel alloys for experimental exploration and industrial applications. Physical sciences/Chemistry/Materials chemistry Physical sciences/Chemistry/Materials chemistry/Magnetic materials Physical sciences/Chemistry/Theoretical chemistry/Computational chemistry Physical sciences/Chemistry/Theoretical chemistry/Density functional theory Physical sciences/Physics/Condensed matter physics/Electronic properties and materials Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 04 Sep, 2024 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 10 Jun, 2024 Reviews received at journal 08 Jun, 2024 Reviews received at journal 07 Jun, 2024 Reviewers agreed at journal 30 May, 2024 Reviewers agreed at journal 30 May, 2024 Reviewers invited by journal 30 May, 2024 Editor assigned by journal 30 May, 2024 Editor invited by journal 27 May, 2024 Submission checks completed at journal 23 May, 2024 First submitted to journal 20 May, 2024 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-4448959","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":309007374,"identity":"33a04679-ac87-4eba-bef0-97c08a8505f5","order_by":0,"name":"Egor Rumiantsev","email":"","orcid":"","institution":"École Polytechnique Fédérale de Lausanne","correspondingAuthor":false,"prefix":"","firstName":"Egor","middleName":"","lastName":"Rumiantsev","suffix":""},{"id":309007375,"identity":"ad897d6b-c7d5-4821-a067-f7cd0ea4cc8c","order_by":1,"name":"Kuzma 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These properties make them promising candidates for fundamental research and practical applications in areasincluding magnetic cooling and targeted drug delivery. A primary concern regarding FeRh-based alloys is Rhodium’s highcost. A potential strategy to alleviate these issues involves partially substituting Rhodium with a transition metal (therebyreducing its concentration within the alloy), as certain substitutions retain the alloy’s magnetocaloric properties. However, evenunder conditions of a particular structural type and without considering competing phases, it is unclear which atom is replacedupon the introduction of a third element. This paper addresses this ambiguity through ab initio calculations. We propose anapproach to predict whether a dopant will replace Fe or Rh, offering insights into the electronic and structural factors influencingsubstitution. Furthermore, we provide a dataset of ab initio calculations on doped FeRh alloys, facilitating future data-drivenmodeling efforts. Our findings contribute to the design of novel alloys for experimental exploration and industrial applications.","manuscriptTitle":"Doping Position Estimation for FeRh-based alloys","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-06-04 07:18:25","doi":"10.21203/rs.3.rs-4448959/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2024-06-10T06:55:03+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-06-08T12:39:02+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2024-06-07T10:55:34+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"99524401112355524808427010469959439483","date":"2024-05-31T01:21:57+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"127533733640471265414907848904829001529","date":"2024-05-30T23:28:29+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2024-05-30T21:55:41+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-05-30T21:36:36+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2024-05-27T15:51:19+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-05-23T05:52:07+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2024-05-20T11:57:15+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"4bcb9c0d-2f78-4d94-b1a8-245b164835fc","owner":[],"postedDate":"June 4th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[{"id":32649029,"name":"Physical sciences/Chemistry/Materials chemistry"},{"id":32649030,"name":"Physical sciences/Chemistry/Materials chemistry/Magnetic materials"},{"id":32649031,"name":"Physical sciences/Chemistry/Theoretical chemistry/Computational chemistry"},{"id":32649032,"name":"Physical sciences/Chemistry/Theoretical chemistry/Density functional theory"},{"id":32649033,"name":"Physical sciences/Physics/Condensed matter physics/Electronic properties and materials"}],"tags":[],"updatedAt":"2024-09-09T16:13:38+00:00","versionOfRecord":{"articleIdentity":"rs-4448959","link":"https://doi.org/10.1038/s41598-024-71058-2","journal":{"identity":"scientific-reports","isVorOnly":false,"title":"Scientific Reports"},"publishedOn":"2024-09-04 16:05:39","publishedOnDateReadable":"September 4th, 2024"},"versionCreatedAt":"2024-06-04 07:18:25","video":"","vorDoi":"10.1038/s41598-024-71058-2","vorDoiUrl":"https://doi.org/10.1038/s41598-024-71058-2","workflowStages":[]},"version":"v1","identity":"rs-4448959","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4448959","identity":"rs-4448959","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}