Phase stabilities at a glance II: Ternary ordering variants of pyrite and marcasite type structures

Computational Materials Science

Volumn 89, Issue , 2014, Pages 114-121

  Bachhuber, Frederik ^a,b   Rothballer, Jan ^a   Söhnel, Tilo ^b,c   Weihrich, Richard ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b UNIVERSITY OF AUCKLAND   (New Zealand)

^c MASSEY UNIVERSITY   (New Zealand)

Author keywords

Density functional calculations; Marcasite; Pyrite; Stability diagrams

Indexed keywords

PYRITES; SULFIDE MINERALS; SULFUR COMPOUNDS; TRANSITION METALS;

BINARY SYSTEMS; COHESIVE ENERGIES; LATE TRANSITION METALS; MARCASITE; RELATED SYSTEMS; STABILITY DIAGRAM; TERNARY STRUCTURE; TYPE STRUCTURES;

DENSITY FUNCTIONAL THEORY;

EID: 84898962322     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.03.001     Document Type: Article

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