Molecular dynamics simulations of displacement cascade and threshold energy in ordered alloy Al3U

2019 ◽  
Vol 449 ◽  
pp. 22-28 ◽  
Author(s):  
Wei Yang ◽  
Piheng Chen ◽  
Wensheng Lai ◽  
Zhengjun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Threshold Energy ◽  
Displacement Cascade ◽  
Dynamics Simulations

scholarly journals Anisotropic Displacement Threshold Energies in Silicon by Molecular Dynamics Simulations

1990 ◽  
Vol 209 ◽  
Author(s):  
LeAnn A. Miller ◽  
David K. Brice ◽  
Anil K. Prinja ◽  
S. Thomas Picraux
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Model ◽  
Molecular Dynamics Simulations ◽  
Radiation Effects ◽  
Threshold Energy ◽  
Molecular Beam Epitaxial ◽  
Displacement Threshold ◽  
Dynamics Simulations ◽  
Molecular Beam Epitaxial Growth ◽  
Threshold Energies

AbstractA combination of molecular dynamics simulations and theoretical modeling was used to examine the orientation dependent threshold energies for displacement of silicon atoms from their lattice site due to energetic particle collisions. These results are important for a detailed understanding of both radiation effects in silicon devices and beam-enhanced stimulation of molecular beam epitaxial growth.The molecular dynamics code developed for this study, which employs a Tersoff interaction potential, as well as the theoretical model that incorporates the symmetry of the crystal are described.Bulk displacement threshold energies were determined by the molecular dynamics code for four directions through the open face in the <111>. These values were then incorporated into the theoretical model for the average bulk displacement threshold energy. The average bulk displacement threshold energy was found to be 14.8 eV in 30° about <111> and 11.1 eV in 20° about <100>.

Molecular Dynamics Simulations of Low Energy Displacement Cascades in the Ordered Compound CuTi

1991 ◽  
Vol 235 ◽  
Author(s):  
H. Zhu ◽  
N. Q. Lam ◽  
R. Devanathan ◽  
M. J. Sabochick
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Threshold Energy ◽  
Damage Function ◽  
Low Energy ◽  
Displacement Cascades ◽  
Embedded Atom ◽  
Ordered Intermetallic ◽  
Frenkel Defects ◽  
Dynamics Simulations

ABSTRACTThe properties of low-energy (≤500 eV) displacement cascades in the ordered intermetallic compound CuTi have been investigated by molecular dynamics simulations in conjunction with recently-developed embedded-atom potentials. Various aspects of the time evolution of cascades produced by Cu and Ti primary knock-on atoms have been considered, including the dynamics of Frenkel-pair production, generation of ‘pure’ replacements and anti-site defects, and the anisotropy of the threshold energy for displacement. The spatial distributions of Frenkel defects and the damage function have been analyzed, based on information obtained from various simulated events corresponding to different recoil directions.

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