First-principles calculations and the thermodynamics of cementite

Materials Science Forum

Volumn 638-642, Issue , 2010, Pages 3319-3324

  Jang, Jae Hoon ^a   Kim, In Gee ^a   Bhadeshia, H K D H ^a,b  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Cementite; First principles study; Manganese; Silicon

Indexed keywords

CARBIDES; DENSITY FUNCTIONAL THEORY; GROUND STATE; LATTICE CONSTANTS; MANGANESE; SILICON; THERMODYNAMICS;

CEMENTITE; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; FORMATION ENERGIES; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; GENERALIZED GRADIENT APPROXIMATIONS; THERMODYNAMIC DATA;

CALCULATIONS;

EID: 75949096056     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/MSF.638-642.3319     Document Type: Conference Paper

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