Deformation and boundary motion analysis of a faceted twin grain boundary

TL Dora, SK Singh, RR Mishra, ER Homer… - International Journal of …, 2024 - Elsevier
In this article, molecular dynamics simulations are used to understand how a nickel bicrystal
with faceted incoherent Σ3 grain boundaries responds to uniaxial tensile loading. The …

[HTML][HTML] Underlying mechanisms of enhanced plasticity in Ti/Al laminates at elevated temperatures: A molecular dynamics study

X Lu, H Ran, Q Cheng, F Guo, C Huang - Journal of Materials Research …, 2024 - Elsevier
Abstract The Ti/Al laminated metal components have attracted considerable attention due to
their impressive strength and lightweight properties, positioning them as promising materials …

激光冲击下CoCrFeMnNi 高熵合金微观塑性变形的分子动力学模拟

杜欣, 熊启林, 周留成, 阚前华, 蒋虽合, 张旭 - 力学学报, 2021 - lxxb.cstam.org.cn
激光冲击强化技术可以有效地提高材料的疲劳寿命, 被广泛应用于航空航天领域. CoCrFeMnNi
高熵合金作为一种经典的高熵合金体系, 研究其激光冲击强化后的微观组织变化以及冲击动态 …

Molecular dynamic simulation of crack growth in Ti/TiN multilayer coatings

P Gholizadeh, H Amini, J Davoodi… - Materials Today …, 2022 - Elsevier
Three-dimensional molecular dynamics (MD) simulations were performed to investigate the
crack growth in nanoscale multilayer Ti/TiN. The interatomic bonds were characterized using …

Exploring deformation mechanisms in a refractory high entropy alloy (MoNbTaW)

TL Dora, SK Singh, RR Mishra, H Yu, NK Rawat… - International Journal of …, 2025 - Elsevier
Understanding the deformation behaviour of refractory high-entropy alloy (rHEA) at elevated
temperatures are crucial due to their potential for high-temperature applications. In this …

Atomistic analyses of fracture in α, β and lamellar α-β Ti single crystals

S Rawat, A Alankar - Journal of the Mechanics and Physics of Solids, 2023 - Elsevier
In this work, molecular dynamics simulations are employed to investigate crack growth
behavior and related microstructural evolution in α-Ti, β-Ti, and lamellar-Ti single crystals …

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

K Ma, S Ren, H Sun, X Ma - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
This work explores the relationship between the microstructure and mechanical properties of
TC4 titanium alloy using molecular dynamics simulations. The stress–strain curves are …

[HTML][HTML] Unravelling the atomistic-scale insights into tensile response of equiatomic cupronickel alloy with pre-existing faceted grain boundary interface

TL Dora, SK Singh, RR Mishra, R Das, J Gupta… - Results in Surfaces and …, 2024 - Elsevier
The aim of this research work is to investigate the effect of strain rates and temperatures on
the mechanical properties of an equiatomic copper-nickel (Cu–Ni) alloy with a pre-existing …

Molecular dynamics simulation of nanocrack propagation mechanism of polycrystalline titanium under tension deformation in nanoscale

J Li, L Dong, H Xie, W Meng, X Zhang, J Zhang… - Materials Today …, 2021 - Elsevier
In order to explore the nanoscale mechanism of nanocrack propagation in polycrystalline
titanium under tensile condition, molecular dynamics model of polycrystalline titanium was …

Microplastic deformation of CoCrFeMnNi high-entropy alloy under laser shock: a molecular dynamics simulation

D Xin, X Qilin, Z Liucheng, K Qianhua… - Chinese Journal of …, 2021 - lxxb.cstam.org.cn
Laser shock processing (LSP) can effectively improve the fatigue life of materials, which is
widely used in the aerospace field. CoCrFeMnNi high-entropy alloy is a classic high-entropy …