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A charge optimized many-body (comb) potential for titanium and titania
Yu Ting Cheng
, Tzu Ray Shan
, Tao Liang
, Rakesh K. Behera
, Simon R. Phillpot
, Susan B. Sinnott
Materials Science and Engineering
Institute for Computational and Data Sciences (ICDS)
Research output
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Contribution to journal
›
Article
›
peer-review
33
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Keyphrases
Rutile
100%
Many-body Potentials
100%
Adsorption Energy
50%
Cu Cluster
50%
Oxidized Surface
33%
Mechanical Properties
16%
Cu-Cu
16%
Molecular Dynamics Simulation
16%
Structural Properties
16%
Systems-based
16%
Density Functional Calculations
16%
Density Functional Theory
16%
Variable Charge
16%
Charging Potential
16%
Rutile TiO2
16%
Relative Stability
16%
Transferability
16%
Polymorph
16%
Empirical Potentials
16%
Rutile Phase
16%
Potential Calculation
16%
Physics
Transition Metal
100%
Molecular Dynamics
100%
Energetics
100%
Density Functional Theory
100%
Density Functional Theory
100%
Polymorphism
100%
Chemistry
Titanium Dioxide
100%
Many-Body Potential
100%
Titanium
100%
Titanium Dioxide
100%
Adsorption Energy
42%
Molecular Dynamics
14%
Density Functional Theory
14%
Energetics
14%
Density Functional Theory
14%
Transition Metal
14%
stability
14%
Material Science
Titanium
100%
Titanium Dioxide
100%
Surface (Surface Science)
62%
Density
25%
Transition Metal
12%
Structural Property
12%
Polymorphism
12%
Engineering
Adsorption Energy
100%
Energetics
33%
Experimental Observation
33%
Structural Property
33%
Relative Stability
33%
Potential Function
33%
Computer Simulation
33%
Chemical Engineering
Titanium Dioxide
100%
Transition Metal
14%