Calculation of Mechanical, Thermodynamic and Transport Properties of Metallic Glass Formers

1998 ◽  
Vol 554 ◽  
Author(s):  
Tahir Çağin ◽  
Yoshitaka Kimura ◽  
Yue Qi ◽  
Hao Li ◽  
Hideyuki Ikeda ◽  
...  
Keyword(s):  
Transport Properties ◽  
Lattice Dynamics ◽  
Body Force ◽  
Binary Alloys ◽  
Many Body ◽  
Glass Transformation ◽  
Model Glass ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Crystal Phase Transformation

AbstractRecently, 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 alloys. We have utilized these potentials in lattice dynamics calculations and molecular dynamics simulations to describe the structure, thermodynamic, mechanical and transport properties of pure metals and binary alloys in solid, liquid and glass phases. Here, we will describe these applications: mechanical properties of binary alloys (Pt - Rh) and viscosity of a binary alloy, (Au - Cu), as a function of composition, temperature, and shear rate, crystal-liquid, liquid-crystal phase transformation in (Ni - Cu), liquid to glass transformation in a model glass former, (Ag - Cu).

LATTICE DYNAMICS OF MgO USING THREE-BODY FORCE SHELL MODEL

1989 ◽  
Vol 03 (10) ◽  
pp. 771-776 ◽  
Author(s):  
S. MOHAN ◽  
T. RADJAKOUMAR
Keyword(s):  
Shell Model ◽  
Lattice Dynamics ◽  
Spectroscopic Data ◽  
Body Force ◽  
Phonon Dispersion ◽  
Many Body ◽  
Body Interaction ◽  
Lattice Potential ◽  
The Many ◽  
Three Body

A modified three-body force shell model is applied to evaluate the phonon dispersion values of MgO. The many-body interaction in the lattice potential is well accounted for by this theory. The values of the phonon frequencies evaluated by this method are in good confirmation with the neutron spectroscopic data.

Many-electron and many-body force effects in the lattice dynamics of metals and semiconductors

2009 ◽  
Vol 7 (S7) ◽  
pp. 629-652 ◽  
Author(s):  
A. Claesson ◽  
W. Jones ◽  
G. G. Chell ◽  
N. H. March
Keyword(s):  
Lattice Dynamics ◽  
Body Force ◽  
Many Body

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani
Keyword(s):  
Liquid Phase ◽  
Quantitative Description ◽  
Liquid Mixtures ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Small Clusters ◽  
Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

Three body force model for lattice dynamics of copper

1986 ◽  
Vol 57 (8) ◽  
pp. 559-562 ◽  
Author(s):  
H. Nait-Laziz ◽  
K.K. Chopra
Keyword(s):  
Lattice Dynamics ◽  
Body Force ◽  
Force Model ◽  
Three Body
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