Empirical tight-binding model for titanium phase transformations

Empirical tight-binding model for titanium phase transformations

D. R. Trinkle,1,2 M. D. Jones,3,2 R. G. Hennig,4 S. P. Rudin,2 R. C. Albers,2 and J. W. Wilkins4 1Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, Dayton, Ohio 45433-7817, USA 2Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA 3State University of New York, Buffalo, New York 14260, USA 4Ohio State Univ...

Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...

A tight binding model for water.

We demonstrate for the first time a tight binding model for water incorporating polarizable oxygen atoms. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature, missing in current tight binding and semie...

Scalable tight-binding model for graphene.

Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real graphene can be captured by simulations using "theoretical artificial graphene." To prove this, we first derive a simple condition, along with its restrictions,...

Effective-medium tight-binding model for silicon.