Caltech Asci Technical Report 116 (2008)
Ro Strachan, Tahir Cagin, Ro Strachan, Tahir Cag N, ...
In answer to a Commentby Belonoshko [Phys. Rev. B (to be published)], we show that the B1-liquid melting curve of MgO obtained using two-phase simulations is in good agreement with the published one...
The Phase Diagram of MgO from Density Functional Theory (2008)
And Molecular Dynamics, Ro Strachan, Tahir Cag N
We use first principles methods (no empirical parameters) to establish the phase diagram for the B1(NaCl), B2(CsCl), and liquid phases of MgO.
Caltech Asci Technical Report 118 (2008)
Tahir Cagin, Ro Strachan, Ro Strachan, Tahir Cag N, ...
Using molecular dynamics with an accurate many-body potential, westudied the rapid expansion of Ta metal following the high compression (50 to 100 GPa) induced by high velocity (2 to 4 km/s) impact....
Caltech Asci Technical Report 003 (2008)
Caltechasci The Quantum, Y. Kimura, Y. Qi, T. Cagin, W. Goddard Iii, Yoshitaka Kimura, ...
The simple Sutton-Chen [Philos. Mag. Lett.
Generalized Extended Empirical, Nonbond Interactions, Jianwei Che, T. Cagin, Jianwei Che, ...
this paper we use the Brenner empirical bond-order dependent FF for the short-range interactions (referred to as GEEBOD/BREN) and report applications on the energetics and structures of graphite...
cit-asci-tr117 Crack propagation in a Tantalum nano-slab (2007)
Tahir Cagin, Ro Strachan, Ro Strachan, Tahir Cag N
Using molecular dynamics with an accurate many-body potential for metallic Tantalum, we studied crack propagation in a pre-notched nano-slab under uniaxial strain in a [100] direction. We study...
Y. Qi, T. Cagin, W. A. Goddard, Yue Qi, Tahir Cag N, ...
The new M-SC many body potentials for Cu, Ni, Ag have been applied to investigate the melting, glass formation and crystallization processes in Cu-Ag, Cu-Ni and pure Ni systems. The melting...
E. Demiralp, T. Cagin, Ersan Demiralp, Tahir Cag N
In order to predict phase transitions in ceramics and minerals from molecular dy-namics (MD) simulations, we have developed a new strategy for force elds in which the charges are allowed to readjust...
Calculation of Mechanical, Thermodynamic and Transport Properties of Metalic Glass formers (2007)
T. Cagin, Y. Qi, H. Li, Y. Kimura, H. Ikeda, W. L. Johnson, ...
Recently, wehave parametrized Sutton-Chen type empirical many body force elds for FCC transition metals to study the thermodynamic, mechanical, transport and phase behavior of metals and their...
Tahir Cagin, Jianwei Che, Jianwei Che, Tahir Cag N
We present a general approach for describing chemical processes (bond breaking and bond formation) in materials using force elds (FF) that properly describe multiple bonds at small distances while...
The Phase Diagram of MgO from Density Functional Theory and Molecular Dynamics Simulations (2007)
A. Strachan, T. Cagin, Ro Strachan, Tahir Cag N
We use rst principles methods (no empirical parameters) to establish the phase diagram for the B1(NaCl), B2(CsCl), and liquid phases of MgO. We used density functional theory (DFT) with the...
First principles force field for metallic tantalum (2001)
Tahir Cagin, Ro Strachan, Ro Strachan, Tahir Cag N, Oguz Gulseren, Oguz Gulseren, ...
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from accurate quantum mechanics (QM) calcula-tions � we illustrate this approach for tantalum. As...
Y. Qi, T. Cagin, Y. Kimura, W. Goddard Iii, Phys Rev E, Yue Qi, ...
We have developed a nonequilibrium molecular dynamics (NEMD) approach to predict viscosity by including external shear rates directly into the Hamiltonian equations of motion. Using the quantum...