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First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-9317-6205
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
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2019 (English)In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, no 3, article id 034401Article in journal (Refereed) Published
Abstract [en]

A density-functional theory investigation of the (100) and (110) surfaces of the body-centered cubic (bcc) Fe1-xbCrxb binary alloys, x(b) <= 15 at.%, is reported. The energies and segregation energies of these surfaces were calculated for chemically homogeneous concentration profiles and for Cr surface contents deviating from the nominal one of the bulk. The implications of these results for the surface alloy phase diagram are discussed. The surface chemistry of Fe-Cr(100) is characterized by a transition from Cr depletion to Cr enrichment in a critical bulk Cr composition window of 6 < x(b) < 9 at.%. In contrast, such threshold behavior of the surface Cr content is absent for Fe-Cr(110) and a nearly homogeneous Cr concentration profile is energetically favorable. The strongly suppressed surface-layer relaxation at both surfaces is shown to be of magnetic origin. The compressive, magnetic contribution to the surface relaxation stress is found to correlate well with the surface magnetic moment squared at both surface terminations. The stability of the Cr surface magnetic moments against bulk Cr content is clarified based on the surface electronic structure.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 3, no 3, article id 034401
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Materials Engineering
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URN: urn:nbn:se:kth:diva-247823DOI: 10.1103/PhysRevMaterials.3.034401ISI: 000460683400001Scopus ID: 2-s2.0-85062963048OAI: oai:DiVA.org:kth-247823DiVA, id: diva2:1299475
Note

QC 20190327

Available from: 2019-03-27 Created: 2019-03-27 Last updated: 2019-05-16Bibliographically approved

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Schönecker, StephanLi, XiaoqingJohansson, BörjeVitos, Levente

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