Surface segregation energies in transition-metal alloys

Andrei Ruban, Hans Lomholt Skriver, Jens Kehlet Nørskov

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Abstract

We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple trends are caused by crystal structure effects. [S0163-1829(99)05424-7].
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume59
Issue number24
Pages (from-to)15990-16000
ISSN0163-1829
DOIs
Publication statusPublished - 1999

Bibliographical note

Copyright (1999) by the American Physical Society.

Keywords

  • ELECTRONIC-STRUCTURE
  • ORIENTATION DEPENDENCE
  • IMPURITY CALCULATIONS
  • CU-NI
  • INTERATOMIC POTENTIALS
  • GROUND-STATE PROPERTIES
  • ABINITIO CALCULATIONS
  • CRYSTAL-STRUCTURE
  • CORE-LEVEL SHIFTS
  • GREEN-FUNCTION TECHNIQUE

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