Atomistic Simulation of Orientation Dependence in Shock-Induced Initiation of Pentaerythritol Tetranitrate

2013 ◽  
Vol 117 (3) ◽  
pp. 928-936 ◽  
Author(s):  
Tzu-Ray Shan ◽  
Ryan R. Wixom ◽  
Ann E. Mattsson ◽  
Aidan P. Thompson
Keyword(s):  
Atomistic Simulation ◽  
Orientation Dependence ◽  
Pentaerythritol Tetranitrate

Voltage and Orientation Dependence of Characteristic X-Ray Production in Thin Crystals

1985 ◽  
Vol 43 ◽  
pp. 414-415
Author(s):  
G. Thomas ◽  
K. M. Krishnan ◽  
Y. Yokota ◽  
H. Hashimoto
Keyword(s):  
Standing Wave ◽  
Incident Beam ◽  
Orientation Dependence ◽  
Incident Plane Wave ◽  
Crystalline Materials ◽  
X Ray ◽  
Incident Plane ◽  
Crystal Unit Cell ◽  
Beam Orientation ◽  
Acceleration Voltage

For crystalline materials, an incident plane wave of electrons under conditions of strong dynamical scattering sets up a standing wave within the crystal. The intensity modulations of this standing wave within the crystal unit cell are a function of the incident beam orientation and the acceleration voltage. As the scattering events (such as inner shell excitations) that lead to characteristic x-ray production are highly localized, the x-ray intensities in turn, are strongly determined by the orientation and the acceleration voltage. For a given acceleration voltage or wavelength of the incident wave, it has been shown that this orientation dependence of the characteristic x-ray emission, termed the “Borrmann effect”, can also be used as a probe for determining specific site occupations of elemental additions in single crystals.

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

scholarly journals About the Azido Derivatives of Pentaerythritol Tetranitrate

2021 ◽  
Author(s):  
Tobias Lenz ◽  
Thomas M. Klapötke ◽  
Moritz Mühlemann ◽  
Jörg Stierstorfer
Keyword(s):  
Pentaerythritol Tetranitrate ◽  
Derivatives Of
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