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First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys

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A density-functional theory investigation of the (100) and (110) surfaces of the body-centered cubic (bcc) Fe1-xbCrxb binary alloys, x(b) Click to show full abstract

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 en ...

Keywords: principles study; face specificity; first principles; specificity surface; study crystal; crystal face

Journal Title: Physical Review Materials
Year Published: 2019

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