scholarly journals ATOMISTIC SIMULATION OF EJECTA PRODUCTION FROM NANOCRYSTALLINE CU WITH A GROOVED SURFACE UNDER SHOCKWAVE LOADING

2019 ◽  
Author(s):  
AN-MIN HE
Keyword(s):  
Atomistic Simulation ◽  
Grooved Surface ◽  
Shockwave Loading

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.

Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

2018 ◽  
Author(s):  
Van-Trang Nguyen ◽  
Minh-Quy Le
Keyword(s):  
Finite Element Method ◽  
Molecular Dynamics ◽  
Finite Element ◽  
Uniaxial Compression ◽  
Critical Stress ◽  
Atomistic Simulation ◽  
Critical Strain ◽  
Bond Breaking ◽  
Black Phosphorene ◽  
Weber Potential

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.

Atomistic Simulation of Properties of Ultra-thin Layer of Liquid Argon Compressed Between Diamond Surfaces

2016 ◽  
Vol 8 (1) ◽  
pp. 01028-1-01028-8 ◽  
Author(s):  
A. V. Khomenko ◽  
◽  
D. V. Boyko ◽  
M. V. Zakharov ◽  
K. P. Khomenko ◽  
...  
Keyword(s):  
Thin Layer ◽  
Atomistic Simulation ◽  
Liquid Argon ◽  
Diamond Surfaces

Atomistic simulation of amorphization during AlN nanoindentation

2021 ◽  
Author(s):  
Xing Luo ◽  
Zhibo Zhang ◽  
Yongnan Xiong ◽  
Yao Shu ◽  
Jiazhen He ◽  
...  
Keyword(s):  
Atomistic Simulation

Atomistic simulation on the structure and lattice vibration of RCo2Al8 (R=La, Ce and Pr)

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

Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study

Calphad ◽  
2021 ◽  
Vol 74 ◽  
pp. 102317
Author(s):  
Won-Mi Choi ◽  
Jin-Soo Kim ◽  
Won-Seok Ko ◽  
Dong Geun Kim ◽  
Yong Hee Jo ◽  
...  
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
Computational Design ◽  
High Entropy Alloys ◽  
High Entropy

Glass transition of polymers: Atomistic simulation versus experiments

2006 ◽  
Vol 74 (6) ◽  
Author(s):  
Armand Soldera ◽  
Noureddine Metatla
Keyword(s):  
Glass Transition ◽  
Atomistic Simulation

scholarly journals Defect Properties and Lithium Incorporation in Li2ZrO3

Energies ◽  
2021 ◽  
Vol 14 (13) ◽  
pp. 3963
Author(s):  
Kobiny Antony Rex ◽  
Poobalasuntharam Iyngaran ◽  
Navaratnarajah Kuganathan ◽  
Alexander Chroneos
Keyword(s):  
Atomistic Simulation ◽  
Density Functional ◽  
Functional Theory ◽  
Lithium Zirconate ◽  
Simulation Based ◽  
Electrochemical Devices ◽  
Li Ion ◽  
Cluster Energy ◽  
Experimental Values ◽  
Lithium Incorporation

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.

In‐Silico Tuning of Curcumin Loading on PEG Grafted Chitosan: An Atomistic Simulation

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