Atomistic Simulation of Disordered Nano-electronics

2019 ◽  
pp. 16-1-16-12
Author(s):  
Youqi Ke
Keyword(s):  
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 ◽  
...  

Energies ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3963
Author(s):  
Kobiny Antony Rex ◽  
Poobalasuntharam Iyngaran ◽  
Navaratnarajah Kuganathan ◽  
Alexander Chroneos

Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise potentials to examine the defect energetics, diffusion of Li-ions, and solution of dopants. The Li-Frenkel is the lowest defect energy process. The Li-Zr anti-site defect cluster energy is slightly higher than the Li-Frenkel. The Li-ion diffuses along the c axis with an activation energy of 0.55 eV agreeing with experimental values. The most favorable isovalent dopants on the Li and Zr sites were Na and Ti respectively. The formation of additional Li in this material can be processed by doping of Ga on the Zr site. Incorporation of Li was studied using density functional theory simulation. Li incorporation is exoergic with respect to isolated gas phase Li. Furthermore, the semiconducting nature of LZO turns metallic upon Li incorporation.


2021 ◽  
Vol 6 (18) ◽  
pp. 4544-4555
Author(s):  
Somayeh Sohrabi ◽  
Mohammad Khedri ◽  
Reza Maleki ◽  
Mostafa Keshavarz Moraveji ◽  
Ebrahim Ghasemy

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