Franco Moitzi , Lorenz Romaner , Andrei V. Ruban , Swarnava Ghosh , Markus Eisenbach , Oleg E. Peil
{"title":"磁态变化下α-Fe中位错-杂质相互作用的反转","authors":"Franco Moitzi , Lorenz Romaner , Andrei V. Ruban , Swarnava Ghosh , Markus Eisenbach , Oleg E. Peil","doi":"10.1016/j.scriptamat.2025.116766","DOIUrl":null,"url":null,"abstract":"<div><div>In this work, we investigate the dislocation-impurity interaction energies and their profiles for various <em>3d</em> elements —V, Cr, Mn, Cu, Ni, and Co —in and around <span><math><mn>1</mn><mo>/</mo><mn>2</mn><mo>〈</mo><mn>111</mn><mo>〉</mo></math></span> screw dislocations in <em>α</em>-Fe using <em>ab initio</em> methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that <span><span>(1)</span></span> magnetic effects are large compared to size misfit effects of substitutional impurities, and <span><span>(2)</span></span> dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.</div></div>","PeriodicalId":423,"journal":{"name":"Scripta Materialia","volume":"266 ","pages":"Article 116766"},"PeriodicalIF":5.3000,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Inversion of dislocation-impurity interactions in α-Fe under magnetic state changes\",\"authors\":\"Franco Moitzi , Lorenz Romaner , Andrei V. Ruban , Swarnava Ghosh , Markus Eisenbach , Oleg E. Peil\",\"doi\":\"10.1016/j.scriptamat.2025.116766\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this work, we investigate the dislocation-impurity interaction energies and their profiles for various <em>3d</em> elements —V, Cr, Mn, Cu, Ni, and Co —in and around <span><math><mn>1</mn><mo>/</mo><mn>2</mn><mo>〈</mo><mn>111</mn><mo>〉</mo></math></span> screw dislocations in <em>α</em>-Fe using <em>ab initio</em> methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that <span><span>(1)</span></span> magnetic effects are large compared to size misfit effects of substitutional impurities, and <span><span>(2)</span></span> dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.</div></div>\",\"PeriodicalId\":423,\"journal\":{\"name\":\"Scripta Materialia\",\"volume\":\"266 \",\"pages\":\"Article 116766\"},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2025-05-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Scripta Materialia\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1359646225002295\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Scripta Materialia","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1359646225002295","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Inversion of dislocation-impurity interactions in α-Fe under magnetic state changes
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around screw dislocations in α-Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.
期刊介绍:
Scripta Materialia is a LETTERS journal of Acta Materialia, providing a forum for the rapid publication of short communications on the relationship between the structure and the properties of inorganic materials. The emphasis is on originality rather than incremental research. Short reports on the development of materials with novel or substantially improved properties are also welcomed. Emphasis is on either the functional or mechanical behavior of metals, ceramics and semiconductors at all length scales.