Understanding Defect-Mediated Ion Migration in Semiconductors using Atomistic Simulations and Machine Learning

MH Rahman, M Biswas… - ACS Materials …, 2024 - ACS Publications
Ion migration in semiconductor devices is facilitated by the presence of point defects and
has a major influence on electronic and optical properties. It is important to understand and …

Hall-Petch and inverse Hall-Petch relations in high-entropy CoNiFeAlxCu1-x alloys

S Chen, ZH Aitken, Z Wu, Z Yu, R Banerjee… - Materials Science and …, 2020 - Elsevier
Significant theoretical efforts have been made to understand the Hall-Petch and inverse Hall-
Petch relations of nanocrystalline pure metals, metallic glasses and binary alloy systems …

Effect of the individual layer thickness on the transformation of Cu/W nano-multilayers into nanocomposites

AV Druzhinin, D Ariosa, S Siol, N Ott, BB Straumal… - Materialia, 2019 - Elsevier
Thermal treatment of nano-multilayers (NMLs) constituted of alternating immiscible metals,
like W and Cu, can evolve in a nanocomposite (NC) with tailored mechanical, electrical …

[HTML][HTML] The effect of the graded bilayer design on the strain depth profiles and microstructure of Cu/W nano-multilayers

AV Druzhinin, G Lorenzin, D Ariosa, S Siol… - Materials & Design, 2021 - Elsevier
The properties and thermal stability of thin films and nano-multilayers (NMLs) are generally
governed by the in-depth stress (strain) gradients rather than the average stress state. The …

Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations

H Mei, F Wang, J Li, L Kong - Modelling and Simulation in …, 2023 - iopscience.iop.org
The temperature dependent phonon dispersions of BCC iron and tungsten were measured
by running molecular dynamics simulations, based on which the elastic constants and …

Grain-boundary diffusion modeling in a microstructural material

MV Chepak-Gizbrekht, AG Knyazeva - Computational Materials Science, 2020 - Elsevier
The paper presents a two-dimensional model of grain-boundary diffusion with consideration
for triple junctions. A diffusant is assumed to come from an amorphous film containing an …

Interpreting the inverse Hall-Petch relationship and capturing segregation hardening by measuring the grain boundary yield stress through MD indentation

BR Kuhr, KE Aifantis - Materials Science and Engineering: A, 2019 - Elsevier
Abstract The inverse Hall-Petch relationship, which occurs below a critical grain size, is
attributed to the high interface to volume ratio that characterizes nanocrystalline metals. This …

[HTML][HTML] Nature of creep deformation in nanocrystalline cupronickel alloy: A Molecular Dynamics study

MH Rahman, EH Chowdhury, S Hong - Results in Materials, 2021 - Elsevier
Creep resistance and fracture tolerance are considered two essential aspects to look at for
material selection and optimization in high-temperature applications. Materials with …

Atomistic simulations of the enhanced creep resistance and underlying mechanisms of nanograined-nanotwinned copper

L Qian, B Wu, H Fu, W Yang, W Sun, XY Zhou… - Materials Science and …, 2022 - Elsevier
Low-excess energy twin boundary can effectively stabilize the microstructure to enhance the
mechanical-thermal stability. In this work, a series of multi-temperature (300 K–800 K) creep …

[LIBRO][B] Molecular dynamics simulation of nanostructured materials: An understanding of mechanical behavior

S Pal, BC Ray - 2020 - taylorfrancis.com
Molecular dynamics simulation is a significant technique to gain insight into the mechanical
behavior of nanostructured (NS) materials and associated underlying deformation …