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Interatomic Potential For Si–O Systems Using Tersoff Parameterization

S. Munetoh, T. Motooka, K. Moriguchi, A. Shintani
Published 2007 · Chemistry

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Abstract A parameter set for Tersoff potential has been developed to investigate the structural properties of Si–O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. Furthermore, we have prepared SiO 2 glass using molecular dynamics (MD) simulations by rapid quenching of melted SiO 2 . The radial distribution function and phonon density of states of SiO 2 glass generated by MD simulation were in excellent agreement with those of SiO 2 glass obtained experimentally.
This paper references
10.1103/PHYSREVB.39.5566
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.
Tersoff (1989)
10.1103/PHYSREVB.64.193314
Molecular dynamics simulations of solid-phase epitaxy of Si: Defect formation processes
S. Munetoh (2001)
10.1016/0168-583X(92)95829-G
A semi-empirical many-body interatomic potential for modelling dynamical processes in gallium arsenide
R. Smith (1992)
10.17877/DE290R-1729
Epitaxial growth of a low-density framework form of crystalline silicon: a molecular-dynamics study.
S. Munetoh (2001)
10.1103/PHYSREVB.52.12690
Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt.
Sarnthein (1995)
10.1103/PHYSREVLETT.61.869
First-principles interatomic potential of silica applied to molecular dynamics.
Tsuneyuki (1988)
10.1103/PHYSREVB.31.5262
Computer simulation of local order in condensed phases of silicon.
Stillinger (1985)
10.1103/PHYSREVB.56.15133
Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study
M. Ishimaru (1997)
10.1016/0039-9140(59)80043-6
Tables of interatomic distances and configuration in molecules and ions
H. J. Bowen (1958)
10.1063/1.4823002
Simulated Annealing Optimization over Continuous Spaces
W. Press (1991)
10.1021/J100288A043
Crystal structure of coesite, a high-pressure form of SiO/sub 2/, at 15 and 298 K from single-crystal neutron and x-ray diffraction data: test of bonding models
J. Smyth (1987)
10.1016/0022-3093(90)91056-W
Reactions on modified silica surfaces
David M. Zirl (1990)
10.1103/PHYSREVLETT.86.4879
Epitaxial growth of a low-density framework form of crystalline silicon: a molecular-dynamics study.
S. Munetoh (2001)
10.1103/PHYSREVLETT.54.441
Correlated motions in glasses studied by coherent inelastic neutron scattering.
Carpenter (1985)
10.2138/AM-1998-5-601
Heat capacity and thermodynamic properties for coesite and jadeite, reexamination of the quartz-coesite equilibrium boundary
B. Hemingway (1998)
10.1080/00318087508228690
The structures of the β-cristobalite phases of SiO2 and AlPO4
A. F. Wright (1975)
10.1103/PHYSREVB.61.8537
Molecular-dynamics simulations of solid-phase epitaxy of Si: Growth mechanisms
T. Motooka (2000)
10.1029/94GL02692
The Coesite-Stishovite Transition in a laser-heated diamond cell
G. Serghiou (1995)
10.1524/ZKRI.1959.112.1-6.409
The crystal structure of keatite, a new form of silica
J. Shropshire (1959)
10.1080/0141861021000054601
Atomistic modelling of TiAl I. Bond-order potentials with environmental dependence
S. Znám (2003)
The Nature Of The Chemical Bond
L. Pauling (1939)
10.1107/S0365110X67003287
The crystal structure at 220°C of orthorhombic high tridymite from the Steinbach meteorite
W. A. Dollase (1967)
10.1016/0040-1951(76)90042-1
Direct determination of coesite- stishovite transition by in-situ X-ray measurements
Takehiko Yagi (1976)
10.1007/BF00202987
In situ X-ray observations of the coesite-stishovite transition: reversed phase boundary and kinetics
J. Zhang (1996)
10.2138/AM-1995-3-404
Quartz-coesite transition revisited: Reversed experimental determination at 500–1200 °C and retrieved thermochemical properties
K. Bose (1995)
10.1029/JZ069I010P02101
Effects of pressure on the melting and polymorphism of enstatite, MgSiO3
F. Boyd (1964)
10.1103/PHYSREVB.41.12197
Interaction potential for SiO2: A molecular-dynamics study of structural correlations.
Vashishta (1990)
10.1127/EJM/2/1/0063
An X-ray study of the temperature dependence of the quartz structure
K. Kihara (1990)
10.1038/NMAT994
Liquid–liquid phase transition in supercooled silicon
S. Sastry (2003)
10.1103/PhysRevB.58.2539
INTERATOMIC POTENTIAL FOR SILICON DEFECTS AND DISORDERED PHASES
J. Justo (1998)
10.1103/PHYSREVB.47.3053
Structure of rings in vitreous SiO2.
Rino (1993)
10.1103/PHYSREVB.38.9902
Empirical interatomic potential for silicon with improved elastic properties.
Tersoff (1988)
10.1029/JB087IB08P07073
The quartz ⇆ coesite transformation: A precise determination and the effects of other components
S. Bohlen (1982)
10.1029/JB085IB12P06983
The low‐high quartz and quartz‐coesite transition to 40 kbar between 600° and 1600°C and some reconnaissance data on the effect of NaAlO2 component on the low quartz‐coesite transition
P. Mirwald (1980)
10.1524/ZKRI.1978.148.3-4.237
Thermal change in unit-cell dimensions, and a hexagonal structure of tridymite
K. Kihara (1978)
10.1103/PHYSREVB.54.4638
Molecular-dynamics study on atomistic structures of liquid silicon.
Ishimaru (1996)
High-pressure crystal chemistry of stishovite
N. Ross (1990)
The pressure behavior of alpha cristobalite
R. Downs (1994)
10.1103/PHYSREVB.53.7176
Application of empirical interatomic potentials to liquid Si.
Ishimaru (1996)
10.1029/JZ069I024P05395
The quartz‐coesite transition
S. Kitahara (1964)
10.1029/93JB02218
Melting and subsolidus relations of SiO2 at 9–14 GPa
J. Zhang (1993)
10.1016/0022-3093(83)90107-2
Neutron scattering from vitreous silica II. Twin-axis diffraction experiments
P. Johnson (1983)
10.1103/PHYSREVB.58.8323
STRUCTURAL PROPERTIES OF AMORPHOUS SILICON NITRIDE
F. B. Mota (1998)
10.1103/PHYSREVB.46.2250
Comparative study of silicon empirical interatomic potentials.
Balamane (1992)
10.1103/PHYSREVB.73.045206
Analytic bond-order potential for the gallium arsenide system
D. Murdick (2006)
High-pressure crystal structure and compressibility of coesite
L. Levien (1981)
10.1103/PHYSREVLETT.64.1955
Force fields for silicas and aluminophosphates based on ab initio calculations.
van Beest BW (1990)
10.1163/_afco_asc_2253
Cornell University Press
Carl Guarneri (1991)
10.1063/1.370977
Hydrogen role on the properties of amorphous silicon nitride
F. B. Mota (1999)
10.1088/0953-8984/11/19/306
Polymorphism in silica studied in the local density and generalized-gradient approximations
T. Demuth (1999)
10.1029/JB074I006P01653
Coesite‐Stishovite transition
S. Akimoto (1969)
10.1103/PHYSREVB.69.094115
Bond-order potential for molybdenum: Application to dislocation behavior
M. Mrovec (2004)



This paper is referenced by
olecular dynamics simulations of supported metal nanocatalyst ormation by plasma sputtering
ascal Braulta (2015)
10.1021/acsami.6b12916
Wear Resistance Limited by Step Edge Failure: The Rise and Fall of Graphene as an Atomically Thin Lubricating Material.
Y. Qi (2017)
10.1029/2020ja028229
Atomic‐Scale Simulations of Meteor Ablation
Gabrielle Guttormsen (2020)
10.1007/978-3-319-50257-1_83-1
Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical Properties
Jingjie Yeo (2018)
10.1080/10420150.2016.1194413
Molecular dynamics study of structural damage in amorphous silica induced by swift heavy-ion radiation
J. S. Zhen (2016)
10.1016/J.COMPOSITESB.2016.04.052
Development of a homogenous nonlinear spring model characterizing the interfacial adhesion properties of graphene with surface defects
M. Dewapriya (2016)
10.1016/J.PHYSB.2009.06.003
Molecular dynamics of binary metal nitrides and ternary oxynitrides
O. Okeke (2009)
10.1016/j.cma.2020.113153
Coupled thermodynamically consistent thermo-mechanical model of silica glass subjected to hypervelocity impact
Yang Jiao (2020)
10.1103/PHYSREVB.97.115435
Influence of amorphous layers on the thermal conductivity of phononic crystals
M. Verdier (2018)
10.1063/1.4902947
Size-dependent elastic properties of oxidized silicon nanorods
A. Ilinov (2014)
10.1557/ADV.2016.499
Investigations of the Mechanical and Hydrothermal Stabilities of SBA-15 and Al-SBA-15 Mesoporous Materials
Dayton G. Kizzire (2016)
10.1007/s11051-014-2351-0
Computer study of the Raman spectra and infrared optical properties of gallium nitride and gallium arsenic nanoparticles with SiO2 core and shell
A. Galashev (2014)
Thermal Transport in Nanoporous Materials for Energy Applications
Jin Fang (2012)
10.1016/j.measurement.2019.107039
A molecular dynamics simulation on the static calibration test of a revised thin-film thermopile heat-flux sensor
K. Yang (2020)
10.1088/2053-1583/ab5df4
Reversible crystalline-to-amorphous phase transformation in monolayer MoS2 under grazing ion irradiation
Philipp Valerius (2020)
Molecular Dynamics Simulation of Residual Stress in a Si Quantum Dot Embedded in SiO 2
B. M. Shenoy (2014)
10.1063/1.4966975
Silicon-wall interfacial free energy via thermodynamics integration.
W. Shou (2016)
10.1209/0295-5075/110/16004
Atomistic two-temperature modelling of ion track formation in silicon dioxide
A. Leino (2015)
10.1063/1.3657494
Semiconducting graphene nanoribbon retains band gap on amorphous or crystalline SiO2
M. Zubaer Hossain (2011)
10.15407/UJPE61.09.0835
Molecular Dynamics Calculation of Thermal Conductivity in a-SiO2 and an a-SiO2-Based Nanocomposite
V. Kuryliuk (2016)
10.1007/978-3-319-15675-0_6
Recrystallization of Silicon by Classical Molecular Dynamics
E. Lampin (2015)
10.1134/S1990793112050041
A computer study of the Raman spectra of the (GaN)129, (SiO2)86, and (GaN)54(SiO2)50 nanoparticles
A. Galashev (2012)
10.1039/c8nr05734f
Enhanced thermal conductivity in percolating nanocomposites: a molecular dynamics investigation.
K. Termentzidis (2018)
10.1007/s00894-017-3354-4
Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics
Miao Zhang (2017)
10.1007/s10853-018-3046-1
Mechanical properties and deformation behaviors of surface-modified silicon: a molecular dynamics study
J. Chen (2018)
10.1039/C7RA05417C
First-principles calculation of lithium insertion into homogeneous a-SiC2/5O6/5 as high performance anode
N. Liao (2017)
10.1140/epjb/e2019-100137-7
The structural transition under densification and the relationship between structure and density of silica glass
N. V. Hồng (2019)
10.1063/1.5144187
Ejecta distribution and transport property of fused silica under the laser shock loading
Rong-qi Shen (2020)
10.1007/s10704-016-0147-1
Higher order Cauchy–Born rule based multiscale cohesive zone model and prediction of fracture toughness of silicon thin films
S. Urata (2016)
10.1039/d0nr05392a
Size dependent influence of contact line pinning on wetting of nano-textured/patterned silica surfaces.
H. Ozcelik (2020)
Title Response to Extreme Temperatures of Mesoporous Silica MCM-41 : Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties Permalink
Shenli Zhang (2016)
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