Atomistic simulation of energetic displacement cascades near an Ni–graphene interface

2021 ◽  
Vol 170 ◽  
pp. 105162
Author(s):  
Hai Huang ◽  
Bin Cai ◽  
Huan Li ◽  
Xiaoting Yuan ◽  
Yanan Jin
2002 ◽  
Vol 713 ◽  
Author(s):  
R. Devanathan ◽  
William J. Weber ◽  
L. Rene Corrales

ABSTRACTLow-energy displacement cascades in zircon (ZrSiO4) initiated by a Zr primary knock-on atom have been investigated by molecular dynamics (MD) simulations using a Coulombic model for long-range interactions, Buckingham potential for short-range interactions and Ziegler-Biersack potentials for close pair interactions. Displacements are found to occur mainly in the O sublattice, and O replacements by a ring mechanism are predominant. Clusters containing Si interstitials bridged by O interstitials, vacancy clusters and anti-site defects are found to occur. This Si-O-Si bridging is considerable in ZrSiO4 quenched from the melt in MD simulations.


2003 ◽  
Vol 775 ◽  
Author(s):  
Byeongchan Lee ◽  
Kyeongjae Cho

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.


Author(s):  
Van-Trang Nguyen ◽  
Minh-Quy Le

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.


2016 ◽  
Vol 8 (1) ◽  
pp. 01028-1-01028-8 ◽  
Author(s):  
A. V. Khomenko ◽  
◽  
D. V. Boyko ◽  
M. V. Zakharov ◽  
K. P. Khomenko ◽  
...  

Author(s):  
Xing Luo ◽  
Zhibo Zhang ◽  
Yongnan Xiong ◽  
Yao Shu ◽  
Jiazhen He ◽  
...  
Keyword(s):  

2008 ◽  
Vol 44 (2) ◽  
pp. 702-706 ◽  
Author(s):  
Hui-Jun Tian ◽  
Ping Qian ◽  
Jiang Shen ◽  
Nan-Xian Chen

Calphad ◽  
2021 ◽  
Vol 74 ◽  
pp. 102317
Author(s):  
Won-Mi Choi ◽  
Jin-Soo Kim ◽  
Won-Seok Ko ◽  
Dong Geun Kim ◽  
Yong Hee Jo ◽  
...  

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