Atomistic Modeling of Grain Boundary Migration in Nickel
Sign Up to like & getrecommendations! Published in 2020 at "Advanced Engineering Materials"
DOI: 10.1002/adem.202000115
Abstract: Herein, the molecular dynamics (MD) simulations of pure Ni crystallites are performed to show the influence of the grain boundary (GB) geometry on the values of the activation energy of GB migration. The considered systems… read more here.
Keywords: polycrystalline; atomistic modeling; modeling grain; migration ... See more keywords
Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review
Sign Up to like & getrecommendations! Published in 2021 at "JOM"
DOI: 10.1007/s11837-020-04436-6
Abstract: The design of next-generation alloys through the integrated computational materials engineering (ICME) approach relies on multiscale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as density functional theory… read more here.
Keywords: mesoscale; uncertainty; uncertainty quantification; atomistic modeling ... See more keywords
Atomistic modeling of AlNbTaTiZr and VNbTaTiZr high entropy alloys
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109557
Abstract: Abstract Two high entropy alloys, AlNbTaTiZr and VNbTaTiZr, were subjected to a modeling environment in order to determine the fine details in the atomic distribution as a function of temperature and with varying compositions (0 read more here.
Keywords: entropy alloys; atomistic modeling; high entropy; alnbtatizr vnbtatizr ... See more keywords
Atomistic modeling of out-of-pile xenon diffusion by vacancy clusters in UO2
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2019.03.050
Abstract: Abstract Diffusion of Xe atoms in UO2 fuel is important for nuclear fuel performance, and is enabled by interaction with U and O vacancies. Previous work using atomistic calculations based on density functional theory (DFT)… read more here.
Keywords: atomistic modeling; diffusivity; diffusion; vacancy ... See more keywords
Atomistic modeling of hardening in spinodally-decomposed Fe–Cr binary alloys
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2020.152306
Abstract: Abstract Spinodal decomposition in thermally aged Fe–Cr alloys leads to significant hardening, which is the direct cause of the so-called 475 ∘ C-embrittlement. To illustrate how spinodal decomposition induces hardening by atomistic interactions, we conducted… read more here.
Keywords: spinodally decomposed; modeling hardening; hardening spinodally; decomposed binary ... See more keywords
Insights toward chlorine passivation effects on electronic structures of CdTe(1¯00) and CdTe(1¯1¯1¯) surfaces via atomistic modeling
Sign Up to like & getrecommendations! Published in 2021 at "Surfaces and Interfaces"
DOI: 10.1016/j.surfin.2021.101458
Abstract: Abstract A systematic study of varied chlorine passivation concentrations (0, 25, 50, and 100%) along Te-terminated CdTe( 1 ¯ 00) ( 2 × 1 ) and CdTe ( 1 ¯ 1 ¯ 1 ¯ )… read more here.
Keywords: passivation; chlorine passivation; passivation effects; cdte cdte ... See more keywords
Graphite Lithiation under Fast Charging Conditions: Atomistic Modeling Insights
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c01083
Abstract: Charging lithium ion batteries in a fast and safe manner is critical for promoting mass adoption of electric vehicles. Li intercalation in graphite electrodes is known to be one of the bottlenecks ... read more here.
Keywords: fast charging; graphite lithiation; lithiation fast; conditions atomistic ... See more keywords
Atomistic Modeling of the Formation of a Thermoset/Thermoplastic Interphase during Co-Curing
Sign Up to like & getrecommendations! Published in 2018 at "Macromolecules"
DOI: 10.1021/acs.macromol.8b00736
Abstract: Co-curing of a thermoset epoxy matrix in contact with thermoplastic foils is an essential step in damage-free joining of polymers or polymer-based composites. We present results of all-atom molecular dynamics simulations that shed light onto… read more here.
Keywords: thermoset thermoplastic; interphase; modeling formation; formation thermoset ... See more keywords
Te/CdTe and Al/CdTe Interfacial Energy Band Alignment by Atomistic Modeling.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c05244
Abstract: A synergistic approach that incorporates first-principles atomistic modeling with numerical device simulations is used to systematically evaluate the role of heterointerfaces within metal-chalcogenide-based photovoltaic technologies. Two interfaces involving either a tellurium back contact or aluminum… read more here.
Keywords: band; termination; cdte; atomistic modeling ... See more keywords
Atomistic modeling of a superconductor–transition metal dichalcogenide–superconductor Josephson junction
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.174524
Abstract: Using an atomistic tight-binding model, we study the characteristics of a Josephson junction formed by monolayers of MoS$_2$ sandwiched between Pb superconducting electrodes. We derive and apply Green's function-based formulation to compute the Josephson current… read more here.
Keywords: superconductor; modeling superconductor; atomistic modeling; junction ... See more keywords
Atomistic modeling of Li- and post-Li-ion batteries
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.6.040302
Abstract: Alkali metal ion batteries, and in particular Li–ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices of our daily lives. Due to the inherent complexity of… read more here.
Keywords: atomistic modeling; post ion; ion; modeling post ... See more keywords