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Figure 1.
A molecular dynamics (MD) simulation of
void interactions in copper.
MD provides a means to study the dynamics of the void growth
and coalescence in ductile metals.
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Atomistic Simulation: Molecular Statics and Molecular Dynamics
L. Yang,
R. Hood,
R. Rudd,
B. Lee,
&
J. Moriarty
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Atomistic simulation models materials at the level of atoms. In the
case of Molecular Statics (MS), the relaxed configuration of atoms is
found using conjugate gradient or some similar (constrained)
minimization of the total energy. This provides information about
crystal lattice structure in different phases and under different
conditions. In the case of Molecular
Dynamics (MD), the actual motion of the atoms is simulated by
evolving the atomic configuration in time according to Newton's equation
(F=ma). This allows the direct study of the dynamical and
thermodynamical evolution of the system. A variety of methods may be
employed to compute the total energy and the MD forces, depending on the
size of the system and the level of accuracy required. We have used
first-principles, quantum-mechanical techniques (such as Quantum Molecular
Dynamics),
quantum-based interatomic potentials derived from ab initio theory (such as
MGPT) and empirical interatomic potentials
(such as the Embedded Atom Method, Finnis-Sinclair potentials, and
Streitz-Mintmire potentials). Parallel versions of the
atomistic codes have been developed to take advantage of the powerful
ASC
computers at LLNL.
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SELECTED PUBLICATIONS
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- J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel, P. Söderlind, F. H. Streitz, M. Tang and L. H. Yang,
"Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals,"
J. Mater. Res. 21, 563 (2006).
- J.A. Moriarty, J.F. Belak, R.E. Rudd, P. Söderlind, F.H. Streitz and L.H. Yang,
"Quantum-Based Atomistic Simulation of Materials Properties in Transition Metals,"
J. of Physics: Condens. Matter 14, 2825 (2002).
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EOS & Materials Theory
| Condensed Matter Physics
| Physics & Adv. Tech.
| LLNL
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Maintained by Robert E. Rudd -- Last updated on 7 March 2007.
UCRL-WEB-229431
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