Empirical three‐body potential for vitreous silica

1988 ◽  
Vol 89 (9) ◽  
pp. 5818-5824 ◽  
Author(s):  
B. P. Feuston ◽  
S. H. Garofalini
Keyword(s):  
Vitreous Silica ◽  
Three Body ◽  
Body Potential

Application of a New Three-Body Potential to Vitreous Silica and Sodium Silicate Glasses

1988 ◽  
Vol 141 ◽  
Author(s):  
B. P. Feuston ◽  
R. N. Newell ◽  
S. H. Garofalini
Keyword(s):  
Sodium Silicate ◽  
Silicate Glass ◽  
Md Simulations ◽  
Pair Interaction ◽  
Vitreous Silica ◽  
Static Structure Factor ◽  
Static Structure ◽  
Three Body ◽  
Body Potential ◽  
Good Agreement

AbstractAn empirical three-body potential, suitable for molecular dynamics (MD) simulations, has been developed to model the natural covalency of the Si-O bond in vitreous silica and silicate glass systems. Through the addition of a small directional-dependent three-body term to a previously used modified ionic pair interaction, a narrow distribution of tetrahedral angles and a low concentration of defects were obtained, in good agreement with experiment. The structure of bulk silica resulting from the MD technique also contained a larger average ring size, no edge-sharing tetrahedra, and a calculated static structure factor in good agreement with neutron diffraction results. The simulated sodium silicate glass was also largely improved over previous simulations using pair interactions alone. All silicon atoms were found to be exactly four coordinated while the number of non-bridging oxygen nearly equaled the number of sodium ions present with a reasonable distribution of Qi species.

Ab Initio Calculation of a Three-Body Potential To Be Applied in Simulations of Fluid Neon

1998 ◽  
Vol 4 (3) ◽  
pp. 377-382 ◽  
Author(s):  
Elena Ermakova ◽  
Jan Solca ◽  
Gerold Steinebrunner ◽  
Hanspeter Huber
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Three Body ◽  
Body Potential

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.

Static Three-Body Potential in Baryons

1998 ◽  
Vol 15 (8) ◽  
pp. 555-557
Author(s):  
Jue-ping Liu ◽  
Ping Wang
Keyword(s):  
Three Body ◽  
Body Potential

Trajectory study of atomic recombination reactions. VII. Recombination of I and Br atoms

1976 ◽  
Vol 54 (10) ◽  
pp. 1535-1542 ◽  
Author(s):  
D. T. Chang ◽  
George Burns
Keyword(s):  
Potential Energy Surfaces ◽  
Molecular Beam ◽  
Sampling Technique ◽  
Recombination Reaction ◽  
Third Body ◽  
Reaction Proceeds ◽  
Three Body ◽  
Body Potential ◽  
Energy Surfaces ◽  
Recombination Reactions

Classical 3-D trajectory investigation of bromine and iodine atom recombination reactions in He, Ar, and Xe, performed earlier, are extended, using an improved sampling technique, to include a larger number of trajectories and a wider temperature range (200–1500 K). The three body potential energy surfaces used were assumed to be nearly additive, but otherwise were defined by the existing molecular beam and spectroscopic data and contained essentially no arbitrary parameters. The agreement between computed and experimental rate constants is reasonable, and is best if the third body is heavy and reaction proceeds via a bound complex, such as IXe. Orbiting inert gas – recombining atom intermediate dimers, XM*, where X = I or Br, contribute to the overall recombination reaction via XM* + X → X2 + M reaction, provided M is heavy. If M = He, this reaction path is negligible at all temperatures studied, again provided that X = I or Br.

scholarly journals Λnnbound state with three-body potential

2016 ◽  
Vol 113 ◽  
pp. 08006
Author(s):  
Igor Filikhin ◽  
Vladimir Suslov ◽  
Branislav Vlahovic
Keyword(s):  
Three Body ◽  
Body Potential
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