scholarly journals Real and virtual polymorphism of titanium selenide with robust interatomic potentials

2020 ◽  
Vol 8 (28) ◽  
pp. 14054-14061
Author(s):  
David Mora-Fonz ◽  
J. Christian Schön ◽  
Janett Prehl ◽  
Scott M. Woodley ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Experimental Data ◽  
Genetic Algorithm ◽  
Interatomic Potential ◽  
Layered Material ◽  
Interatomic Potentials ◽  
Pairwise Potential

The first successful pairwise potential for a layered material, TiSe2, has been parameterised to fit the experimental data, using a genetic algorithm as the optimisation tool for the parameters of the interatomic potential.

Lattice Trapping of Cracks in Fe Using an Interatomic Potential Derived from Experimental Data and Ab Initio Calculations

2000 ◽  
Vol 653 ◽  
Author(s):  
D. Farkas ◽  
M. J. Mehl ◽  
D. A. Papaconstantopoulos
Keyword(s):  
Experimental Data ◽  
Interatomic Potential ◽  
Interatomic Potentials ◽  
Coordination Numbers ◽  
Embedded Atom ◽  
Recent Approach ◽  
Basic Equilibrium ◽  
Stability Of Structures ◽  
Formation Energies ◽  
Trapping Effects

AbstractA recent approach which combines first-principles and experimental data to produce highly accurate and reliable interatomic potentials is tested for the case of bcc and fcc Fe. The Embedded-Atom-like potential accurately reproduces the basic equilibrium properties of bcc Fe, including elastic constants, phonon properties, and vacancy formation energies, as well as the correct relative stability of structures with coordination numbers ranging from 12 to 4. This potential was used in a simulation study of lattice trapping effects during the cleavage fracture of bcc Fe. A strong directional anisotropy for crack propagation was observed due to lattice trapping effects. The strongest trapping effects were observed for cleavage along the {110} planes and it was found that lattice trapping strongly favors cleavage along the {100} planes.

A Finite-Temperature Continuum Theory Based on Interatomic Potentials

2005 ◽  
Vol 127 (4) ◽  
pp. 408-416 ◽  
Author(s):  
H. Jiang ◽  
Y. Huang ◽  
K. C. Hwang
Keyword(s):  
Temperature Dependence ◽  
Finite Temperature ◽  
Interatomic Potential ◽  
Coefficient Of Thermal Expansion ◽  
Harmonic Approximation ◽  
Continuum Theory ◽  
Single Wall Carbon Nanotubes ◽  
Interatomic Potentials ◽  
Atomistic Models ◽  
Continuum Theories

There are significant efforts to develop continuum theories based on atomistic models. These atomistic-based continuum theories are limited to zero temperature (T=0K). We have developed a finite-temperature continuum theory based on interatomic potentials. The effect of finite temperature is accounted for via the local harmonic approximation, which relates the entropy to the vibration frequencies of the system, and the latter are determined from the interatomic potential. The focus of this theory is to establish the continuum constitutive model in terms of the interatomic potential and temperature. We have studied the temperature dependence of specific heat and coefficient of thermal expansion of graphene and diamond, and have found good agreements with the experimental data without any parameter fitting. We have also studied the temperature dependence of Young’s modulus and bifurcation strain of single-wall carbon nanotubes.

Atomistic Calculations of Dopant Binding Energies in ZnGeP2

1997 ◽  
Vol 484 ◽  
Author(s):  
Ravindra Pandey ◽  
Melvin C. Ohmer ◽  
A. Costales ◽  
J. M. Recio
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Interatomic Potential ◽  
Host Lattice ◽  
Binding Energies ◽  
First Principle ◽  
Atomistic Model ◽  
Group Iii ◽  
Atomistic Calculations

AbstractAtomistic model has been applied to study various cation dopants, namely Cu, Ag, B, Al, Ga and In in ZnGeP2. The pairwise interatomic potential terms representing the interaction of dopants with the host lattice ions are derived using first principle methods. Defect calculations based on Mott-Littleton methodology predict small binding energies for Cu and Ag substituting Zn in the lattice which are in agreement with the available experimental data. The group III dopants (i.e. B, Al, Ga and In) at the Ge site are predicted to have large binding energies for a hole except B which shows a distinct behavior. This may be due to large mismatch in atomic sizes of B and Ge. At the Zn site, the calculated binding energies of the group III dopants place donor levels in the middle of the band gap.

Effects of Angular Dependent Terms in the Interatomic Potential on Defect Properties in TiAl

1994 ◽  
Vol 364 ◽  
Author(s):  
Julia Panova ◽  
Diana Farkas
Keyword(s):  
Interatomic Potential ◽  
Stacking Faults ◽  
Core Structure ◽  
Interatomic Potentials ◽  
The Core ◽  
Embedded Atom ◽  
Dependent Term

AbstractInteratomic potentials of the Embedded Atom and Embedded Defect types were used to study the effect of the angular dependent term in the Embedded Defect potential on the properties of defects in TiAl. The defect properties were computed with interatomic potentials developed with and without angular dependent terms. It was found that the inclusion of the angular dependent terms tends to increase the energies of the APB’s and lower the energies of stacking faults. The effects of the angular term on the relaxation around vacancies and antisites in TiAl was also studied, as well as the core structure of several dislocations in this compound.

ANALYSIS OF THE INTERATOMIC POTENTIAL OF THE HELIUM SYSTEMS

2006 ◽  
Vol 20 (19) ◽  
pp. 2682-2686
Author(s):  
SEBASTIAN UJEVIC ◽  
S. A. VITIELLO
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Equation Of State ◽  
Interatomic Potential ◽  
Great Accuracy ◽  
Interatomic Potentials ◽  
Diffusion Monte Carlo ◽  
Diffusion Monte Carlo Method

The effects of interatomic potentials in the equation of state of 4 He and other properties of the system are investigated. A multi-weight diffusion Monte Carlo method is applied in order to compute very small energies differences with great accuracy. From our analysis we identify the best current description for the helium systems.

Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

2014 ◽  
Vol 16 (27) ◽  
pp. 14150-14160 ◽  
Author(s):  
Anastasia Gulenko ◽  
Olivier Masson ◽  
Abid Berghout ◽  
David Hamani ◽  
Philippe Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
First Results ◽  
Dynamics Simulations

This article derives the interatomic potential for the TeO2 system and presents the first results of molecular dynamics simulations of the pure TeO2 structure.

Application of Neural Network and Genetic Algorithm to the Optimum Design of Perforated Tube Mufflers

2009 ◽  
Vol 25 (3) ◽  
pp. N7-N16 ◽  
Author(s):  
M.-C. Chiu ◽  
Y.-C. Chang
Keyword(s):  
Neural Network ◽  
Experimental Data ◽  
Genetic Algorithm ◽  
Mathematical Model ◽  
Optimum Design ◽  
Transmission Loss ◽  
Research Work ◽  
Sound Transmission ◽  
Optimum Process ◽  
Sound Transmission Loss

AbstractResearch on new techniques of perforated silencers has been well addressed. However, the research work on shape optimization for a volume-constrained silencer within a constrained machine room is rare. Therefore, the optimum design of mufflers becomes an essential issue. In this paper, to simplify the optimum process, a simplified mathematical model of the muffler is constructed with a neural network using a series of input design data (muffle dimensions) and output data (theoretical sound transmission loss) obtained by a theoretical mathematical model (TMM). To assess the optimal mufflers, the neural network model (NNM) is used as an objective function in conjunction with a genetic algorithm (GA). Moreover, the numerical cases of sound elimination with respect to pure tones (500, 1000, 2000Hz) are exemplified and discussed.Before the GA operation can be carried out, the accuracy of the TMM is checked by Crocker's experimental data. In addition, both the TMM and NNM are compared. It is found that the TMM and the experimental data are in agreement. Moreover, the TMM and NNM confirm.The results reveal that the maximum value of the sound transmission loss (STL) can be optimally obtained at the desired frequencies. Consequently, it is obvious that the optimum algorithm proposed in this study can provide an efficient way to develop optimal silencers.

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