Automated Analysis of Continuum Fields from Atomistic Simulations Using Statistical Machine Learning
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Engineering Materials"
DOI: 10.1002/adem.202200574
Abstract: Atomistic simulations of the molecular dynamics/statics kind are regularly used to study small‐scale plasticity. Contemporary simulations are performed with tens to hundreds of millions of atoms, with snapshots of these configurations written out at regular… read more here.
Keywords: using statistical; analysis continuum; strain; total strain ... See more keywords
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-020-00346-6
Abstract: Atomistic simulations have become an invaluable tool for industrial applications ranging from the optimization of protein-ligand interactions for drug discovery to the design of new materials for energy applications. Here we review recent advances in… read more here.
Keywords: machine learning; simulations industrial; industrial applications; mechanics ... See more keywords
Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-017-0524-0
Abstract: The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations.… read more here.
Keywords: phase transformations; transformations atomistic; lattice instabilities; potential ... See more keywords
Steps and {112¯1} secondary twinning associated with {112¯2} twin in titanium
Sign Up to like & getrecommendations! Published in 2019 at "Acta Materialia"
DOI: 10.1016/j.actamat.2018.11.019
Abstract: Abstract { 11 2 ¯ 2 } twinning commonly takes place in α-titanium (α-Ti). High-resolution transmission electron microscopies (HRTEM) explored various steps along { 11 2 ¯ 2 } coherent twin boundary. Topological model of… read more here.
Keywords: steps 112; secondary twinning; 112 secondary; twinning associated ... See more keywords
Large scale 3-dimensional atomistic simulations of screw dislocations interacting with coherent twin boundaries in Al, Cu and Ni under uniaxial and multiaxial loading conditions
Sign Up to like & getrecommendations! Published in 2019 at "Acta Materialia"
DOI: 10.1016/j.actamat.2019.05.025
Abstract: Abstract Large scale 3D atomistic simulations are performed to study the interaction between a curved dislocation with a dominant screw character and a Coherent Twin Boundary (CTB). Three FCC metals (Al, Cu and Ni) are… read more here.
Keywords: coherent twin; stress; large scale; loading conditions ... See more keywords
Morphology prediction of portlandite: Atomistic simulations and experimental research
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144296
Abstract: Abstract Calcium hydroxide (CH), as a building material, can be useful for enhancing constructional efficiency, delaying steel corrosions and so on. Especially, its morphology can be significantly modified by admixtures, which could be a way… read more here.
Keywords: prediction portlandite; morphology prediction; morphology; portlandite atomistic ... See more keywords
Atomistic simulations of plasticity in heterogeneous nanocrystalline Ni lamella
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.09.035
Abstract: Abstract Atomistic simulations were performed on heterogeneous nanocrystalline (NC) Ni lamella made up of alternating NC and single crystalline (SC) layers to explore the effect of the heterogeneous microstructure on their mechanical response. It was… read more here.
Keywords: nanocrystalline lamella; lamella; plasticity heterogeneous; heterogeneous nanocrystalline ... See more keywords
Nanoindentation of monolayer Ti C T MXenes via atomistic simulations: The role of composition and defects on strength
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.10.033
Abstract: Abstract Since their discovery in 2011, interest in MXenes, two-dimensional transition metal carbides and/or nitrides, has greatly expanded due to their promising functional properties and facile synthesis methods, and their development for emerging technologies is… read more here.
Keywords: role; nanoindentation monolayer; strength; via atomistic ... See more keywords
Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109424
Abstract: Abstract The molecular dynamics (MD) method can be a reliable tool for studying of organic coating/metallic substrate systems, however its accuracy is limited to the force field governing the dynamics of systems. These systems can… read more here.
Keywords: water aluminum; water; epoxy water; aluminum ... See more keywords
Atomistic simulations of interactions between screw dislocation and twin boundaries in zirconium
Sign Up to like & getrecommendations! Published in 2018 at "Transactions of Nonferrous Metals Society of China"
DOI: 10.1016/s1003-6326(18)64757-0
Abstract: Abstract Molecular statics was employed to simulate interaction between screw dislocation and twin boundaries (TB) in hexagonal close-packed zirconium. In the moving TB model, the interaction of a moving { 10 1 ¯ 2 }… read more here.
Keywords: dislocation; twin boundaries; dislocation twin; screw dislocation ... See more keywords
Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism.
Sign Up to like & getrecommendations! Published in 2018 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.7b00592
Abstract: Epitaxial growth is a promising strategy to produce high-quality graphene samples. At the same time, this method has great flexibility for industrial scale-up. To optimize growth protocols, it is essential to understand the underlying growth… read more here.
Keywords: graphene growth; mechanism; graphene; growth ... See more keywords