scholarly journals Energy calculation of point defects in plutonium by embedded atom method

2010 ◽  
Vol 59 (7) ◽  
pp. 4818
Author(s):  
Hu Wang-Yu ◽  
Yang Jian-Yu ◽  
Ao Bing-Yun ◽  
Wang Xiao-Lin ◽  
Chen Pi-Heng ◽  
...  
Keyword(s):  
Point Defects ◽  
Embedded Atom Method ◽  
Energy Calculation ◽  
Embedded Atom

ATOMIC DISPLACEMENTS DUE TO POINT DEFECTS IN Ni DILUTE ALLOYS

2003 ◽  
Vol 17 (12) ◽  
pp. 2417-2428 ◽  
Author(s):  
HITESH SHARMA ◽  
S. PRAKASH
Keyword(s):  
Point Defects ◽  
Strain Field ◽  
Static Method ◽  
Embedded Atom Method ◽  
Relaxation Energy ◽  
Dilute Alloys ◽  
Metal Impurities ◽  
Embedded Atom ◽  
Atomic Displacements ◽  
Transition Metal Impurities

The Embedded atom method has been used to investigate the strain field due to substitutional transition metal impurities in Ni. The calculations are carried out in the discrete lattice model of the metal using Kanzaki lattice static method. The results for atomic displacements due to 3d, 4d and 5d impurities (Cu, Pd, Pt and Au) in Ni are given up to 20 NN's of impurity and are compared with the earlier calculations and with the available experimental data. The maximum displacements of 3.6% of 1NN distance are found for NiAu, while the minimum displacements of 0.78% of 1NN distance are found for NiCu alloy respectively. The relaxation energy for Cu are found less than those for Pd, Au and Pt impurities in the Ni host.

scholarly journals Energy calculation of the stacking fault in fcc metals by embedded-atom method

2006 ◽  
Vol 55 (1) ◽  
pp. 393
Author(s):  
Zhang Jian-Min ◽  
Wu Xi-Jun ◽  
Huang Yu-Hong ◽  
Xu Ke-Wei
Keyword(s):  
Stacking Fault ◽  
Embedded Atom Method ◽  
Energy Calculation ◽  
Fcc Metals ◽  
Embedded Atom

scholarly journals Molecular Dynamics Simulations of Ionized Cluster Beam Deposition

1989 ◽  
Vol 157 ◽  
Author(s):  
Horngming Hsieh ◽  
R.S. Averback ◽  
R. Benedek
Keyword(s):  
Point Defects ◽  
Embedded Atom Method ◽  
Cluster Beam ◽  
Physical Mechanisms ◽  
Lennard Jones ◽  
Embedded Atom ◽  
Cluster Energy ◽  
Dynamics Simulations ◽  
Cluster Beam Deposition ◽  
Beam Deposition

ABSTRACTFully dynamical computer simulations have been used to study the physical mechanisms of ionized cluster beam deposition. Clusters containing 92 atoms were directed at <001> surfaces with energies per cluster atom ranging from one sixth to three times the cohesive energy of the target. Simulation events employed either Lennard-Jones or Embedded Atom Method potentials. The atoms in the cluster appear to undergo local melting on impact with the substrate. Higher cluster energy increases the spreading of cluster atoms on the substrate and improves epitaxy, but it also increases interdiffusion and produces point defects.

Embedded - Atom - Method Interatomic Potentials for BCC - Iron

1992 ◽  
Vol 291 ◽  
Author(s):  
G. Simonelli ◽  
R. Pasianot ◽  
E.J. Savino
Keyword(s):  
Point Defects ◽  
Interatomic Potential ◽  
Lattice Parameter ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom ◽  
Bcc Iron ◽  
Defect Energies ◽  
Functional Fitting ◽  
Formation Energies

ABSTRACTAn embedded-atom-method (EAM) interatomic potential [1] for bcc-iron is derived. It is fitted exactly to the lattice parameter, elastic constants, an approximation to the unrelaxed vacancy formation energy, and Rose's expression for the cohesive energy [2]. Formation energies and relaxation volumes of point defects are calculated. We find that the relative energies of the defect configurations depend on the functional fitting details of the potential considered, mainly its range: the experimental interstitial configuration of lowest energy can be reproduced by changing this parameter. This result is confirmed by calculating the same defect energies using other EAM potentials, based on the ones developed by Harrison et al. [3].

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.

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