A reactive force field for lithium-aluminum silicates with applications to eucryptite phases

Modelling and Simulation in Materials Science and Engineering

Volumn 20, Issue 1, 2012, Pages

  Narayanan, Badri ^a   Van Duin, Adri C T ^b   Kappes, Branden B ^a   Reimanis, Ivar E ^a   Ciobanu, Cristian V ^a  

^a Department of Metallurgical and Materials Engineering   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AL-METAL; APPLIED PRESSURE; ATOMIC-SCALE MECHANISMS; BULK PHASE; CONDENSED PHASIS; CRYSTALLINE POLYMORPHS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; ELASTIC ANISOTROPY; ELASTIC PROPERTIES; FORCE FIELD PARAMETERS; FORCE FIELDS; HEATS OF FORMATION; HIGH-PRESSURE PHASE; OXIDATION-REDUCTION REACTION; PARAMETERIZED; POLYCRYSTALLINE; RADIAL DISTRIBUTION FUNCTIONS; REACTIVE FORCE FIELD; STIFFNESS TENSOR; STRUCTURE AND PROPERTIES;

ALUMINOSILICATES; ALUMINUM; ALUMINUM COMPOUNDS; AMORPHOUS MATERIALS; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; ELASTIC MODULI; ELASTICITY; EXPERIMENTS; PHASE TRANSITIONS; REDOX REACTIONS;

LITHIUM;

EID: 84255193338     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/20/1/015002     Document Type: Article

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