Diffusion within α-CuI studied using abinitio molecular dynamics simulations

Journal of Physics Condensed Matter

Volumn 21, Issue 33, 2009, Pages

  Mohn, Chris E ^a,b   Stølen, Svein ^b   Hull, Stephen ^c  

^a UNIVERSITÉ MONTPELLIER 2   (France)

^b UNIVERSITY OF OSLO   (Norway)

^c RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB-INITIO MOLECULAR DYNAMICS; ATOMIC DENSITY; BOND ANGLE; BORN-OPPENHEIMER MOLECULAR DYNAMICS; CATION DISORDER; COOPERATIVE MOTION; COORDINATION SHELLS; COPPER IONS; DENSITY PROFILE; DIFFUSION COEFFICIENTS; FACE-CENTRED CUBIC; INTERSTITIAL POSITIONS; LATTICE STATICS; LOCAL STRUCTURE; PAIR DISTRIBUTION FUNCTIONS; RESIDENCE TIME; SHALLOW BASINS; STRUCTURE AND DYNAMICS; SUB-LATTICES; SUPERIONIC; TIME-RESOLVED ANALYSIS; TRANSITION ZONES;

DIFFUSION; DISTRIBUTION FUNCTIONS; INDUSTRIAL CHEMICALS; IODINE; METAL IONS; MOLECULAR DYNAMICS; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE PHENOMENA;

COPPER;

EID: 70349118098     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/33/335403     Document Type: Article

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