Majdoub, M. S., Sharma, P., Cagin, T.
This note corrects some errors in a previously published paper: Size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect[PHYSICAL REVIEW B 77, 125424 (2008)]....
Caltech Asci Technical Report 105 (2008)
S. B. Sane, T. Cagin, W. A. Goddard, W. G. Knauss
The results of molecular dynamics computations and corresponding values of laboratory measurements are compared to assess the efficacy of the numerical method. Details are presented on the modeling...
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.
Caltech Asci Technical Report 104 (2008)
H. Lee, Y. Qi, A. Strachan, T. Cagin, W. Johnson, ...
The thermodynamic, transport and structural properties of a binary metallic glass former in solid, liquid, and glass phases were studied using molecular dynamics simulation. We used a model binary...
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...
Caltech Asci Technical Report 110 (2008)
J. Thornley, R. Muller, D. Mainz, T. Cagin, W. Goddard Iii, ...
The recent advent of inexpensive commodity multiprocessor computers with standardized operating system support for lightweight threads provides computational chemists and other scientists with an...
Mechanical and electronical properties of ZnS under pressure (2008)
M. Bilge, S. Özdemir Kart, H.H. Kart, T. Cagin
Purpose: The wide-gap semiconductor materials are very important for application in the fields of optical device technology. ZnS is wide-gap semiconductor that is attractive material due to the...
Molecular dynamics study of Cu-Pd ordered alloys (2008)
S. Özdemir Kart, A. Erbay, H. Kılıç, T. Cagin, M. Tomak
Purpose: The goal of the paper is to study the molecular dynamics of Cu-Pd ordered alloys.Design/methodology/approach: The thermal and mechanical properties of Cu, Pd pure metals and their ordered...
Purpose: Impurity atoms in the grain boundary can be responsible for embrittlement or they can strengthen a material. In this work, we have modeled the effect of B impurity on ∑ 5 (012) symmetrical...
Molecular Dynamics Simulation on Plastic Deformation of Metallic Nanowires (2007)
H. Ikeda, Y. Qi, T. Cagin, K. Samwer, W. Johnson, W. Goddard Iii, ...
We have studied the initial stage of plastic deformation behavior of metallic nanowire of pure nickel, by using molecular dynamics methods. In these simulations, we applied uniform strain along...
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...
"Studies of Fullerenes and Carbon Nanotubes by an Extended Bond Order Potential" (2007)
J. Che, T. Cagin, W. A. Goddard, Jianwei Che, Tahir Ça ˘gın
nanotubes by an extended bond order potential
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...
Abstract Molecular Dynamics Simulations to Compute the Bulk Response of Amorphous PMMA (2007)
S. B. Sane, T. Cagin, W. A. Goddard, W. G. Knauss
The results of molecular dynamics computations and corresponding values of laboratory measurements are compared to assess the efficacy of the numerical method. Details are presented on the modeling...
A Multiscale Approach for Modeling Crystalline Solids (2001)
Cuitino, A. M., Stainier, L., Wang, G., Strachan, A., Cagin, T., Goddard III, W. A., ...
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit...
W. A. Goddard, T. Cagin, M. Blanco, N. Vaidehi, S. Dasgupta, W. Floriano, ...
Advances in theory and methods making it practical to consider fully first principles (de novo) predictions of structures, properties and processes for organic materials. However despite the progress...
A Multiscale Approach for Modeling Crystalline Solids (2001)
A. M. Cuitino, L. Stainier, G. Wang, A. Strachan, T. Cagin, W. A. Goddard, ...
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit...
M.S. Diallo, T. Cagin, J.L. Faulon
INTRODUCTION Crude oil is a complex mixture of hydrocarbons and heteroatomic organic compounds of varying molecular weight and polarity [1]. A common practice in the petroleum industry is to separate...
J. Thornley, M. Hui, H. Li, T. Cagin, John Thornley, ...
Keywords: molecular dynamics simulation, N-body problems, shared-memory multiprocessors, multithreaded programming, load balancing Because of the time required to simulate systems with realistic...
N. T. Huff, E. Demiralp, T. Cagin, Ersan Demiralp, Tahir Çagin, ...
Molecular dynamics (MD) simulations can be used to gain insights into the atomic level structure of glasses not easily accessible to experiment. However, to reliably obtain accurate results it is...
Y. Zhou, S. Jiang, T. Cagin, E. S. Yamaguchi, R. Frazier, A. Ho, ...
In previous studies of dithiophosphate [DTP = S 2 P(OR) 2 ] wear inhibitors bound to an oxidized iron surface, we found that the cohesive energy of the self-assembled monolayers (SAM) for DTP...
Strain Rate Induced Amorphization in Metallic Nanowires (1999)
H. Ikeda, Y. Qi, T. Cagin, K. Samwer, W. L. Johnson, W. A. Goddard, ...
Using molecular dynamics simulations with a many-body force field, we studied the deformation of metal alloy nanowires subjected to various strain rates. For all strain rates, the Ni nanowire is...
Thermal and Mechanical Properties of some FCC Transition Metals and their Binary Alloys (1997)
Cagin, T., Dereli, G., Uludogan, M., Tomak, M.
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular...
Thermal and Mechanical Properties of Pt-Rh Alloys (1996)
Dereli, G., Cagin, T., Uludogan, M., Tomak, M.
We utilize the many-body potentials developed by Sutton and Chen(1990) within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics...
Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump (1996)
T Cagin, A Jaramillo-botero, G Gao
. Over the past two years at the Materials and Process Simulation Center, we have been developing simulation approaches for studying the molecular nanomachine designs pioneered by Drexler and Merkle....
Thermal and Mechanical Properties of Pt-Rh Alloys (1996)
G. Dereli, T. Cagin, M. Uludogan, M. Tomak
We utilize the many-body potentials developed by Sutton and Chen (1990) within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics...
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...