scholarly journals Stability of supratransmission waves in a crystal of A3B stoichiometry upon interaction with single dislocations

2021 ◽  
Vol 2103 (1) ◽  
pp. 012079
Author(s):  
I S Lutsenko ◽  
P V Zakharov ◽  
M D Starostenkov ◽  
S V Dmitriev ◽  
E A Korznikova
Keyword(s):  
Energy Dissipation ◽  
Wave Front ◽  
Mutual Orientation ◽  
Embedded Atom Method ◽  
Single Edge ◽  
Embedded Atom ◽  
Quantitative Characteristics ◽  
Before And After ◽  
Edge Dislocations

Abstract Supratransmission waves are stable objects that can exist in different discrete environments. In this paper, we consider the interaction of such waves with single edge dislocations of various configurations in a crystal with A3B stoichiometry. The model was a Pt3Al crystal, the potential obtained by the embedded atom method was used to describe the interaction of its atoms. Quantitative characteristics of the wave were obtained before and after the interaction. It is found that the degree of energy dissipation by dislocations depends on the mutual orientation of the wave front and the extra plane of the dislocation. Numerical estimates are made for four different configurations. The results obtained can be useful in studying the propagation of soliton-type waves in defect crystals of various compositions.

Modeling the Formation of Grain Boundaries as a Result of Two-Sided Crystallization Using Molecular Dynamics

2017 ◽  
Vol 743 ◽  
pp. 181-186 ◽  
Author(s):  
Pavel S. Volegov ◽  
Roman M. Gerasimov
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Interatomic Potential ◽  
Initial Conditions ◽  
Heat Extraction ◽  
Embedded Atom Method ◽  
Crystal Lattices ◽  
Embedded Atom ◽  
Before And After ◽  
Type Boundary

This article considers the issues related to the correct description of the internal structure of grain boundaries in metals. We offered a mathematical model describing grain boundaries formation as a result of two-sided crystallization by applying molecular dynamics method with third-type boundary conditions for heat extraction (Newton-Richman law). In the construction of the interatomic potential, the embedded atom method (EAM) is used. The work offers an algorithm for generation of initial conditions for two adjacent grains with different crystal lattices orientation and melt between them. To detect defects and defective areas we use a central symmetry parameter. The system energy before and after the crystallization process is estimated.

Dynamic Relaxation and New Periodic Symmetry Technique for Simulating Interactions Between Dislocations

2006 ◽  
Author(s):  
Li Pan ◽  
Marek Niewczas
Keyword(s):  
Embedded Atom Method ◽  
Defect Structures ◽  
Dynamic Relaxation ◽  
Complex Defect ◽  
Embedded Atom ◽  
Slip Planes ◽  
Dipole Configuration ◽  
Edge Dislocations ◽  
Eam Potential ◽  
Symmetry Method

Studies of the interaction between two edge dislocations have been carried out by coupled Dynamic Relaxation (DR) technique, the Embedded Atom method (EAM) potential function and a newly developed periodic symmetry method. The effects of boundary conditions and external tractions are examined for the case of edge dislocations with the same or opposite Burgers vectors gliding on physically the same planes, and for dislocations with opposite Burgers vectors gliding on parallel planes. The results show that as expected, edge dislocations dissociate into Shockley partials to minimize their energy. Depending upon the sign of the Burgers vector of component dislocations, various defect configurations are obtained after the relaxation. A more stable defect configuration replaces the well-known structure of the perfect dipole when the distance between the slip planes decreases. This leads to the formation of faulted dipoles in Z configuration. The relaxation results depend upon parameters such as dipole height, initial dipole configuration and also external tractions applied to the system. These parameters together with the atomistic mechanism of transformation of perfect dipole into the Z dipole are studied. The suitability of the technique for simulating complex defect structures in crystalline material is discussed.

Atomistic Simulation Study of Controlled Nanostructure Patterning

2003 ◽  
Vol 775 ◽  
Author(s):  
Byeongchan Lee ◽  
Kyeongjae Cho
Keyword(s):  
Diffusion Barrier ◽  
Atomistic Simulation ◽  
Degrees Of Freedom ◽  
Embedded Atom Method ◽  
Surface Kinetics ◽  
Bulk Properties ◽  
Embedded Atom ◽  
Kinetics Of ◽  
Dissociation Barrier ◽  
Strain Dependent

AbstractWe investigate the surface kinetics of Pt using the extended embedded-atom method, an extension of the embedded-atom method with additional degrees of freedom to include the nonbulk data from lower-coordinated systems as well as the bulk properties. The surface energies of the clean Pt (111) and Pt (100) surfaces are found to be 0.13 eV and 0.147 eV respectively, in excellent agreement with experiment. The Pt on Pt (111) adatom diffusion barrier is found to be 0.38 eV and predicted to be strongly strain-dependent, indicating that, in the compressive domain, adatoms are unstable and the diffusion barrier is lower; the nucleation occurs in the tensile domain. In addition, the dissociation barrier from the dimer configuration is found to be 0.82 eV. Therefore, we expect that atoms, once coalesced, are unlikely to dissociate into single adatoms. This essentially tells that by changing the applied strain, we can control the patterning of nanostructures on the metal surface.

Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals

2021 ◽  
Vol 103 (9) ◽  
Author(s):  
Zachary H. Aitken ◽  
Viacheslav Sorkin ◽  
Zhi Gen Yu ◽  
Shuai Chen ◽  
Zhaoxuan Wu ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Fracture Behaviors ◽  
Modified Embedded Atom Method

scholarly journals Fabrication of Magnesium-Aluminum Composites under High-Pressure Torsion: Atomistic Simulation

2021 ◽  
Vol 11 (15) ◽  
pp. 6801
Author(s):  
Polina Viktorovna Polyakova ◽  
Julia Alexandrovna Pukhacheva ◽  
Stepan Aleksandrovich Shcherbinin ◽  
Julia Aidarovna Baimova ◽  
Radik Rafikovich Mulyukov
Keyword(s):  
Atomistic Simulation ◽  
High Pressure Torsion ◽  
Tensile Tests ◽  
Temperature Treatment ◽  
Embedded Atom Method ◽  
Interface Bonding ◽  
Embedded Atom ◽  
Interlayer Region ◽  
Kinetics Of ◽  
Loading Scheme

The aluminum–magnesium (Al–Mg) composite materials possess a large potential value in practical application due to their excellent properties. Molecular dynamics with the embedded atom method potentials is applied to study Al–Mg interface bonding during deformation-temperature treatment. The study of fabrication techniques to obtain composites with improved mechanical properties, and dynamics and kinetics of atom mixture are of high importance. The loading scheme used in the present work is the simplification of the scenario, experimentally observed previously to obtain Al–Cu and Al–Nb composites. It is shown that shear strain has a crucial role in the mixture process. The results indicated that the symmetrical atomic movement occurred in the Mg–Al interface during deformation. Tensile tests showed that fracture occurred in the Mg part of the final composite sample, which means that the interlayer region where the mixing of Mg, and Al atoms observed is much stronger than the pure Mg part.

scholarly journals An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

2014 ◽  
Vol 16 (13) ◽  
pp. 6233-6249 ◽  
Author(s):  
S. Nouranian ◽  
M. A. Tschopp ◽  
S. R. Gwaltney ◽  
M. I. Baskes ◽  
M. F. Horstemeyer
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Computationally Efficient ◽  
Saturated Hydrocarbons ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Extension of the computationally efficient modified embedded-atom method to hydrocarbons and polymers.

Modified embedded-atom method interatomic potential for theFe−Cualloy system and cascade simulations on pure Fe andFe−Cualloys

2005 ◽  
Vol 71 (18) ◽  
Author(s):  
Byeong-Joo Lee ◽  
Brian D. Wirth ◽  
Jae-Hyeok Shim ◽  
Junhyun Kwon ◽  
Sang Chul Kwon ◽  
...  
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

An embedded-atom method interatomic potential for Pd–H alloys

2008 ◽  
Vol 23 (3) ◽  
pp. 704-718 ◽  
Author(s):  
X.W. Zhou ◽  
J.A. Zimmerman ◽  
B.M. Wong ◽  
J.J. Hoyt
Keyword(s):  
Computational Models ◽  
Mechanical Response ◽  
Hydrogen Diffusion ◽  
Interatomic Potential ◽  
Diffusion Mechanism ◽  
Miscibility Gap ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Formidable Challenge ◽  
Embedded Atom Method Potential

Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

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