Kinks in a/2<111> Screw Dislocation in Ta (2008)
Guofeng Wang, Ro Strachan, Tahir Cagin, Guofeng Wang, Ro Strachan, ...
We study the structure and formation energy of kinks in 1/2a<111> screw dislocations in metallic Tantalum using molecular dynamics with a first principles based many-body interatomic potential....
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 113 (2008)
Guofeng Wang, Ro Strachan, Tahir Cagin, Guofeng Wang, ...
We study the structure and formation energy of the kinks in 1/2a screw dislocation in metallic Ta via the low temperature (0.001K) molecular dynamics with a first principle based, Embedded-Atom-Model...
Caltech Asci Technical Report 121 (2008)
Guofeng Wang, Ro Strachan, Tahir Cagin, Guofeng Wang, ...
Using a Quantum Mechanics (QM) based, many body force field for tantalum with Molecular Dynamics (MD), we calculate the core structure, core energy, Peierls energy barrier and stress for a screw...
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...
Large Scale Atomistic Simulations of Screw Dislocation structure, (2007)
Yue Qi, Yue Qi, Ro Strachan, Ro Strachan, Tahir Cagin, Tahir Cagin, ...
Using QM-Sutton-Chen many-body potential, we have studied the a<110> screw dislocation in nickel (Ni) via Molecular Dynamics (MD) simulations. We have studied core energy and structure using a...
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...
Yue Qi, Ro Strachan, Tahir Cagin
Using QM-Sutton-Chen many-body potential, we have studied the 1/2a〈110 〉 screw dislocation in nickel (Ni) via molecular dynamics (MD) simulations. We have studied core energy and structure using...
INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2004)
We introduce a novel approach to calculating the Peierls energy barrier (and Peierls stress) based on the analysis of the dislocation migration dynamics, which we apply to 1/ 2a#111# screw...
Atomistic simulations of kinks in 12a S 111 screw dislocations in bcc tantalum (2003)
Guofeng Wang Alejandro, Ro Strachan
this paper, we investigate how the character of the equilibrium core structure #asymmetric or symmetric# affects the properties of the kinks in 1/2a#111# screw dislocations using Ta as a model bcc...
ReaxFF sio reactive force field for silicon and silicon oxide systems (2003)
Ro Strachan, Shannon Stewman, Qingsong Zhang, Xin Xu, William A. Goddard
To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the...
Accurate calculations of the Peierls stress in small periodic cells (2001)
A. Strachan, W. Goddard Iii, D. E. Segall, D. E. Segall, T. A. Arias, T. A. Arias, ...
The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of 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...
Molecular dynamics simulations of 1/2a¡111¿ screw dislocation (2001)
Guofeng Wang, Ro Strachan, Tahir Cagin
Using a new, first principles based, embedded-atom-method (EAM) potential for tantalum (Ta), we have carried out molecular dynamics (MD) simulations to investigate the core structure, core energy and...
The Phase Diagram of MgO from Density Functional Theory and Molecular Dynamics Simulations (1999)
Alejandro Strachan, Ro Strachan, Tahir Cagin
We use first 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...