scholarly journals Molecular dynamics study of cristobalite silica using a charge transfer three-body potential: Phase transformation and structural disorder

2003 ◽  
Vol 118 (3) ◽  
pp. 1487-1498 ◽  
Author(s):  
Liping Huang ◽  
John Kieffer
Keyword(s):  
Molecular Dynamics ◽  
Phase Transformation ◽  
Charge Transfer ◽  
Structural Disorder ◽  
A Charge ◽  
Three Body ◽  
Body Potential

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

scholarly journals Elastic Softening in Nanocrystalline Silicon

1989 ◽  
Vol 153 ◽  
Author(s):  
S. R. Phillpot ◽  
D. Wolf ◽  
J. F. Lutsko
Keyword(s):  
Grain Boundary ◽  
Elastic Moduli ◽  
Nanocrystalline Material ◽  
Structural Disorder ◽  
Nanocrystalline Silicon ◽  
Three Body ◽  
Body Potential ◽  
Twist Boundaries ◽  
Modulation Wavelength ◽  
Elastic Softening

AbstractIt is pointed out that some of the generic physical properties of a nanocrystalline material are similar to those of a grain-boundary superlattice. The structure and elastic properties of a superlattice of twist boundaries on the (110) plane of silicon are calculated as a function of modulation wavelength using a three-body potential. All elastic moduli are found to be softened. This softening is attributed to the relatively small amount of structural disorder at the interfaces.

Molecular dynamics simulation of CuI using a three-body potential

2000 ◽  
Vol 12 (28) ◽  
pp. 6173-6182 ◽  
Author(s):  
W Sekkal ◽  
A Zaoui ◽  
A Laref ◽  
M Certier ◽  
H Aourag
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Three Body ◽  
Body Potential

Classical Two and Three-Body Interatomic Potentials for Silicon Simulations

1985 ◽  
Vol 63 ◽  
Author(s):  
R. Biswas ◽  
D. R. Hamann
Keyword(s):  
Molecular Dynamics ◽  
Minimum Energy ◽  
Interatomic Potentials ◽  
Atom Clusters ◽  
Wide Range ◽  
Silicon Structures ◽  
Global Fit ◽  
Three Body ◽  
Body Potential ◽  
Body Energy

ABSTRACTWe develop two and three-body classical interatomic potentials that model structural energies for silicon. These potentials provide a global fit to a database of firstprinciples calculations of the energy for bulk and surface silicon structures which spans a wide range of atomic coordinations and bonding geometries. This is accomplished using a new “separable” form for the 3-body potential that reduces the 3-body energy to a product of 2-body sums and leads to computations of the energy and atomic forces in n2 steps as opposed to n3 for a general 3-body potential. Simulated annealing is performed to find globally minimum energy states of Si-atom clusters with these potentials using a Langevin molecular dynamics approach.

GOLD DEPOSITION ON GaAs(001) SURFACES: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (06) ◽  
pp. 759-769 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
LYNDA AMIROUCHE ◽  
LEILA ROUAIGUIA
Keyword(s):  
Molecular Dynamics ◽  
Gold Atom ◽  
Potential Energy Function ◽  
Gold Deposition ◽  
Many Body ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Different Characteristics

We have simulated the gold deposition on arsenic and gallium terminated GaAs(001) surfaces at low and room temperatures. It has been found that gallium terminated surface is relatively less stable in comparison to the arsenic terminated surface. On the other hand, a single gold adatom on the surface has different characteristics than full coverage gold atoms on the surface; a single gold atom diffuses into the surface at room temperature. Simulations have been performed by considering classical molecular-dynamics technique using an empirical many-body potential energy function comprising two- and three-body atomic interactions.

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