This thesis focused on the phase transformation and deformation in face center cubic (FCC) metals and alloys. These studies use the new quantum modified Sutton-Chen (QMSC) many-body potentials for...
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.
Yue Qi, Tahir Cagin, William A. Goddard
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...
Calculation of Mechanical, Thermodynamic and Transport Properties of Metalic Glass formers (2007)
Tahir Çagin, Yoshitaka Kimura, Yue Qi, Hao Li, Hideyuki Ikeda, William L. Johnson, ...
Recently, we have parametrized Sutton-Chen type empirical many body force fields for FCC transition metals to study the thermodynamic, mechanical, transport and phase behavior of metals and their...
Yue Qi, Tahir C� Agin, Yoshitaka Kimura
We used molecular dynamics (MD) to obtain an atomistic description of the melting, glass formation, and crystallization processes in metal alloys. These studies use the new quantum Sutton-Chen (Q-SC)...
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...
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...
First Principles Multiscale Modeling of Physico-Chemical Aspects of Tribology (2007)
Tahir Cagin, Yue Qi, Yanhua Zhou, Jianwei Che
We have been developing methods to obtain a fundamental understanding of the physico-chemistry of sliding systems in contact that underlies the materials science and mechanics issues essential to...
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...
Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
Viscosities of Liquid Metal Alloys from Nonequilibrium Molecular Dynamics (2007)
Phys Rev E, Yue Qi, Tahir C Agin, Yoshitaka Kimura
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...
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...
Origin of static friction and its relationship to adhesion at the atomic scale (2007)
Zhang, Qing, Qi, Yue, Çağin, Tahir
Using atomic scale interfaces consisting of slabs of the same materials, we study the relationship between adhesion and static friction. The work of separation, which is a measure of adhesion, and...
Zhang, Qing, Qi, Yue, Çağin, Tahir
Kinetic friction during dry sliding along atomistic-scale Al(001)/Al(001) and alpha-Al2O3(0001)/alpha-Al2O3(0001) interfaces has been investigated using molecular dynamics (MD) with recently...
The China Digital Museum Project (2005)
Tansley, Robert, Shen, Xukun, Qi, Yue
The China Digital Museum Project is a collaborative project between the Chinese Ministry of Education, Hewlett-Packard Company and several Chinese universities, including Beijing Normal University...
Markus Hirschberger, Yue Qi, Ralph E. Steuer
In portfolio selection, there is often the need for procedures to generate “realistic ” covariance matrices for security returns, for example to test and benchmark optimization algorithms. For...
Adhesion and nonwetting-wetting transition in the Al/alpha-Al2O3 interface (2004)
Zhang, Qing, Çağin, Tahir, Van Duin, Adri, Qi, Yue
Using a reactive force field (ReaxFF), we investigated the structural, energetic, and adhesion properties, of both solid and liquid Al/alpha-Al2O3 interfaces. The ReaxFF was developed solely with ab...
Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies (2002)
Qi, Yue, Cheng, Yang-Tse, Çağin, Tahir
The friction of surfaces moving relative to each other must derive from the atomic interaction at interfaces. However, recent experiments bring into question the fundamental understanding of this...
Melting and crystallization in Ni nanoclusters: The mesoscale regime (2001)
Qi, Yue, Çağin, Tahir, Johnson, William L.
We studied melting and freezing of Ni nanoclusters with up to 8007 atoms (5.7 nm) using molecular dynamics with the quantum-Sutten–Chen many-body force field. We find a transition from cluster or...
This thesis focused on the phase transformation and deformation in face center cubic (FCC) metals and alloys. These studies use the new quantum modified Sutton-Chen (QMSC) many-body potentials for...
Thesis (Ph. D.)--California Institute of Technology, 2001.
Strain Rate Induced Amorphization in Metallic Nanowires (1999)
Ikeda, Hideyuki, Qi, Yue, Çağin, Tahir, Samwer, Konrad, Johnson, William L.
Using molecular dynamics simulations with a many-body force field, we studied the deformation of single crystal Ni and NiCu random alloy nanowires subjected to uniform strain rates but kept at 300 K....
Qi, Yue, Çağin, Tahir, Kimura, Yoshitaka
We used molecular dynamics (MD) to obtain an atomistic description of the melting, glass formation, and crystallization processes in metal alloys. These studies use the quantum Sutton-Chen many-body...
Computational Materials Chemistry At the Nanoscale (1999)
Tahir Çagin, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, ...
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
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...
Computational Materials Chemistry at the Nanoscale (1998)
Tahir Çagin, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, ...
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
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...