High-pressure proton disorder in brucite

American Mineralogist

Volumn 91, Issue 1, 2006, Pages 127-134

  Mookherjee, Mainak ^a   Stixrude, Lars ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Brucite; Crytal structure; DFT; High pressure study; Order disorder; Proton; Quantum mechanical calculations

Indexed keywords

ATOMS; DYNAMICS; ENERGY BARRIERS; HYDROGEN; HYDROGEN BONDS; LOCAL DENSITY APPROXIMATION; ORDER DISORDER TRANSITIONS; POTENTIAL ENERGY; PROTONS; QUANTUM THEORY; SPIN GLASS;

BRUCITE; GENERALIZED GRADIENT APPROXIMATIONS; HIGH PRESSURE STUDY; PLANE-WAVE PSEUDOPOTENTIAL METHOD; QUANTUM-MECHANICAL CALCULATION; STRUCTURE AND DYNAMICS; STRUCTURE AND PHYSICAL PROPERTIES; WEAK HYDROGEN BONDING;

ACTIVATION ENERGY;

BRUCITE; CRYSTAL STRUCTURE; HIGH PRESSURE; LATTICE DYNAMICS;

EID: 33645226305     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2006.1886     Document Type: Article

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