Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field

Journal of Physical Chemistry A

Volumn 117, Issue 27, 2013, Pages 5655-5663

  Kim, Sung Yup ^a   Van Duin, Adri C T ^a  

^a The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION; ETCHING SIMULATIONS; FORCE FIELD PARAMETERS; HEATS OF FORMATION; HYDROGEN CHLORIDE; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MECHANICAL; REACTIVE FORCE FIELD;

ANISOTROPIC ETCHING; CHLORINE COMPOUNDS; DIHEDRAL ANGLE; MOLECULAR DYNAMICS; OXIDES; QUANTUM THEORY; TITANIUM; TITANIUM DIOXIDE;

CHLORINE;

EID: 84880169848     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4031943     Document Type: Article

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