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Orientation Dependent Quasi-isentropic Tensile Behaviors of Body-Centered Cubic Tungsten Through Molecular Dynamics
In this study, dynamic mechanical response and the corresponding atomic mechanisms of single-crystal tungsten under extreme strain rates (10 9 s −1 )...
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Molecular dynamics simulation of the orientation and temperature dependence in MgAl2O4 spinel
Through molecular dynamics simulations, this study investigates the orientation and temperature dependence of the tensile mechanical properties, the...
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Role of Crystal Orientation on Dislocation Nucleation in Zr: A Molecular Dynamics Study
Plastic deformation is known to be highly orientation sensitive. This orientation sensitivity of deformation gets further accentuated in case of...
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Tertiary orientation structures enhance the piezoelectricity of MXene/PVDF nanocomposite
With the increasing demand for flexible piezoelectric sensor components, research on polyvinylidene fluoride (PVDF) based piezoelectric polymers is...
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Crystal Orientation Effect on the Irradiation Mechanical Properties and Deformation Mechanism of α-Fe: Molecular Dynamic Simulations
AbstractThe crystal orientation effect on the mechanical properties and micro-deformation behavior of single-crystal iron (SC Fe) were revealed by...
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Distinct migration mechanisms of stepped FCC/BCC martensitic interfaces associated with typical orientation relationships: a molecular dynamics study
Previous work on studying FCC/BCC martensite transformations using molecular dynamics (MD) was mainly adopting an atomistically flat interface...
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Edge-on orientation of thermally evaporated metal phthalocyanines thin films for humidity sensing application
Thermally evaporated metal phthalocyanines (MPcs) were successfully fabricated for humidity-sensing applications. Comparative molecular analysis of...
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Nanoplatelet Orientation and Young’s Modulus of Graphene/Phenoxy Nanocomposites
We report on the development of phenoxy-graphene nano-composite fibres for improving the toughness of thermoset composites. In this paper, a...
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Influence of Crystallographic Orientation on the Deformation of Ag Nanoparticles During High-Speed Impact
Several related aerosol processes utilize a supersonic gas jet to impact solid nanoparticles to produce nanograined films. Although the influence of...
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Molecular Dynamics
This chapter outlines approaches to the hyperordered structures using molecular dynamics simulations. Molecular dynamics is a simulation technique...
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Ab Initio Simulation of the Energy of the α-Fe/Fe3C Interphase Boundary with Bagaryatsky Orientation Relationships
AbstractPearlite is one of the fundamental structural components of carbon and low-alloy steels. In pearlite, the orientation relationships of...
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Spontaneous formation of metastable orientation with well-organized permanent dipole moment in organic glassy films
The performance of organic optoelectronic and energy-harvesting devices is largely determined by the molecular orientation and resultant permanent...
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Effect of crystal orientation and temperature on the mechanical properties and fracture mechanism of silicon carbide nanowires
Silicon carbide nanowires (SiC NWs) are widely used as reinforcing materials in composite materials based on ceramics, metals, and polymers, and...
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Influence of Defect Number, Distribution Continuity and Orientation on Tensile Strengths of the CNT-Based Networks: A Molecular Dynamics Study
AbstractNetworks based on carbon nanotube (CNT) have been widely utilized to fabricate flexible electronic devices, but defects inevitably exist in...
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Mechanistic Origin of Orientation-Dependent Substructure Evolution in Aluminum and Aluminum-Magnesium Alloys
Role of magnesium (Mg) solute and deformation temperature on the orientation-dependent substructure evolution in aluminum (Al) was investigated...
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Molecular design for enhanced spin transport in molecular semiconductors
Molecular semiconductors (MSCs), characterized by a longer spin lifetime than most of other materials due to their weak spin relaxation mechanisms,...
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Unidirectional alignment and orientation pinning mechanism of h-BN nucleation on Ir(111) via reactive probe atomic force microscopy
The epitaxial growth of wafer-scale single-crystalline two-dimensional materials requires precise control over the crystallographic orientation and...
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Dislocation slip induced lattice rotation in quasi-3D Ni samples during uniaxial tension based on molecular dynamics simulations
Lattice rotation mechanism plays an important role in the plastic deformation and the microstructure evolution of nanocrystalline metals. It assists...
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Study of the Graphitization of the Surface of Diamond with the Orientation of [111] Using the Method of Molecular Dynamics
AbstractIn this paper, we study the graphitization of the diamond surface with the [111] orientation using the ab initio molecular dynamics method....
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Precise orientation control of a liquid crystal organic semiconductor via anisotropic surface treatment
We report a three-dimensional (3D) molecular orientation control of a liquid crystal organic semiconductor (LC-OSC) based on the long-range ordering...
