Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

2015 ◽  
Vol 17 (34) ◽  
pp. 21894-21901 ◽  
Author(s):  
Matthew Becton ◽  
Xianqiao Wang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Failure Mechanism ◽  
Size Dependence ◽  
Computational Study ◽  
Grain Sizes ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to investigate the mechanical properties and failure mechanism of polycrystalline boron nitride sheet with various grain sizes.

scholarly journals Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations

Materials ◽  
2020 ◽  
Vol 13 (12) ◽  
pp. 2803 ◽  
Author(s):  
Abdelrahim Husain ◽  
Peiqing La ◽  
Yue Hongzheng ◽  
Sheng Jie
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Stainless Steel ◽  
Molecular Dynamics Simulations ◽  
Yield Stress ◽  
316L Stainless Steel ◽  
Deformation Mechanisms ◽  
Grain Sizes ◽  
Dynamics Simulations

Molecular dynamics simulations were conducted to study the mechanical properties of nanocrystalline 316L stainless steel under tensile load. The results revealed that the Young’s modulus increased with increasing grain size below the critical average grain size. Two grain size regions were identified in the plot of yield stress. In the first region, corresponding to grain sizes above 7.7 nm, the yield stress decreased with increasing grain size and the dominant deformation mechanisms were deformation twinning and extended dislocation. In the second region, corresponding to grain sizes below 7.7 nm, the yield stress decreased rapidly with decreasing grain size and the dominant deformation mechanisms were grain boundary sliding and also grain rotation. The yield strength and Young’s modulus were both found to decrease with increasing temperature, which increased the interatomic distance and thereby decreased the interatomic bonding force.

scholarly journals Mechanical anisotropy of two-dimensional metamaterials: a computational study

2019 ◽  
Vol 1 (8) ◽  
pp. 2891-2900 ◽  
Author(s):  
Ning Liu ◽  
Mathew Becton ◽  
Liuyang Zhang ◽  
Keke Tang ◽  
Xianqiao Wang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computational Study ◽  
2D Materials ◽  
Mechanical Anisotropy ◽  
Coarse Grained ◽  
Two Dimensional ◽  
Geometrical Factors ◽  
Dynamics Simulations

Mechanical properties, especially negative Poisson's, of 2D sinusoidal lattice metamaterials based on 2D materials depends highly on both geometrical factors and tuned mechanical anisotropy according to our generic coarse-grained molecular dynamics simulations.

scholarly journals The effects of hydroxide and epoxide functional groups on the mechanical properties of graphene oxide and its failure mechanism by molecular dynamics simulations

RSC Advances ◽  
2020 ◽  
Vol 10 (49) ◽  
pp. 29610-29617 ◽  
Author(s):  
Yunjin Sun ◽  
Xing Tang ◽  
Hongwei Bao ◽  
Zhi Yang ◽  
Fei Ma
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulations ◽  
Failure Mechanism ◽  
Functional Groups ◽  
Nano Composites ◽  
Interface Adhesion ◽  
Dynamics Simulations

Graphene oxide (GO) could be assembled via amphiphilic interface adhesion into nano-composites.

Effects of temperature and grain size on deformation of polycrystalline copper–graphene nanolayered composites

2020 ◽  
Vol 22 (8) ◽  
pp. 4741-4748 ◽  
Author(s):  
Yunlong Ma ◽  
Sen Zhang ◽  
Yunfei Xu ◽  
Xiaoyi Liu ◽  
Sheng-Nian Luo
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Polycrystalline Copper ◽  
Mechanical Models ◽  
Effects Of Temperature ◽  
Dynamics Simulations

The effects of temperature and grain size on mechanical properties of polycrystalline copper–graphene nanolayered (PCuGNL) composites are investigated by analytical mechanical models and molecular dynamics simulations.

Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu–graphene nanolayered composites under shear loading

2018 ◽  
Vol 20 (36) ◽  
pp. 23694-23701 ◽  
Author(s):  
Sen Zhang ◽  
Yunfei Xu ◽  
Xiaoyi Liu ◽  
Sheng-Nian Luo
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Analytical Model ◽  
Shear Behavior ◽  
Shear Loading ◽  
Deformation And Failure ◽  
Grain Sizes ◽  
Dynamics Simulations

The roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu–graphene nanolayered (PCuGNL) composites under shear loading are explored with molecular dynamics simulations for different repeat layer spacings (λ), Cu grain sizes (D) and graphene chiralities, and an analytical model is proposed to describe the shear behavior.

Liquid dibromomethane under pressure: a computational study

2021 ◽  
Vol 23 (4) ◽  
pp. 2964-2971
Author(s):  
Bernadeta Jasiok ◽  
Mirosław Chorążewski ◽  
Eugene B. Postnikov ◽  
Claude Millot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Computational Study ◽  
Thermal Expansivity ◽  
Dynamics Simulations ◽  
Isobaric Thermal Expansivity

Thermophysical properties of liquid dibromomethane are investigated by molecular dynamics simulations between 268 and 328 K at pressures up to 3000 bar. Notably, the isotherms of the isobaric thermal expansivity cross around 800 bar.

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