Vibrational contributions to the stability of point defects in bcc iron: A first-principles study

Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

Volumn 267, Issue 18, 2009, Pages 3009-3012

  Lucas, G ^a   Schaublin R ^a  

^a EPFL   (Switzerland)

Author keywords

Ab initio; Iron; Phonons; Point defects

Indexed keywords

AB INITIO; BCC IRON; DENSITY FUNCTIONAL THEORY CALCULATIONS; EMPIRICAL POTENTIALS; FINITE TEMPERATURES; FIRST-PRINCIPLES STUDY; HARMONIC APPROXIMATION; HIGH-FREQUENCY MODE; INTERSTITIALS; MODERATE TEMPERATURE; PHONON DENSITY OF STATE; SELF-INTERSTITIAL ATOMS; SOFT MODES; VIBRATIONAL CONTRIBUTIONS; VIBRATIONAL ENTROPY; VIBRATIONAL PROPERTIES;

ATOMS; DEFECTS; OXIDE SUPERCONDUCTORS; PHONONS; POINT DEFECTS; VACANCIES;

DENSITY FUNCTIONAL THEORY;

EID: 69949129467     PISSN: 0168583X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.nimb.2009.06.110     Document Type: Article

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