Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Science"
DOI: 10.1007/s10853-020-05488-4
Abstract: A simulated annealing (SA) method based on molecular dynamics is employed to reveal atomic structures of asymmetric tilt grain boundaries (ATGBs) in MgO. Σ5 and Σ13 ATGBs with the [001] tilt axis are systematically investigated.… read more here.
Keywords: metastable structures; asymmetric tilt; tilt grain; grain boundaries ... See more keywords
Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO
Sign Up to like & getrecommendations! Published in 2019 at "Acta Materialia"
DOI: 10.1016/j.actamat.2019.04.009
Abstract: Abstract Grain boundaries often have a decisive effect on the macroscopic properties of polycrystalline materials, but the wide variety of their atomic structures, interfacial lengths, and compositions makes them difficult to characterize all-encompassingly. An indispensable… read more here.
Keywords: symmetric tilt; tilt grain; thermal transport; grain boundaries ... See more keywords
Structure and shear response of tilt grain boundary in titanium nitride
Sign Up to like & getrecommendations! Published in 2019 at "Ceramics International"
DOI: 10.1016/j.ceramint.2018.12.011
Abstract: Abstract The equilibrated structures and shear responses of titanium nitride (TiN) symmetric tilt grain boundaries (GBs) are investigated using molecular dynamics simulation. The equilibrated GBs are only composed of the kite-shaped structures connected with edge… read more here.
Keywords: shear response; tilt grain; deformation; titanium nitride ... See more keywords
On the migration of {3 3 2} 〈1 1 0〉 tilt grain boundary in bcc metals and further nucleation of {1 1 2} twin
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110509
Abstract: Abstract {3 3 2} 〈1 1 0〉 tilt grain boundaries (GB) move conservatively under a shear stress by the creation and glide of disconnections. When crystal dislocations interact with the GB they are absorbed and transformed into GB dislocations (GBD). The… read more here.
Keywords: migration; tilt grain; nucleation twin;
Atomistic study of the structure and deformation behavior of symmetric tilt grain boundaries in α-zirconium
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110600
Abstract: Abstract We have investigated the structure, energetics and mechanical deformation of symmetric tilt grain boundaries (STGB) in hexagonal close-packed Zr ( α -Zr). Molecular dynamics (MD) simulations are performed to determine the equilibrium structures of… read more here.
Keywords: symmetric tilt; tilt grain; grain boundaries; deformation ... See more keywords
Atomistic structures of 〈0001〉 tilt grain boundaries in a textured Mg thin film.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr05505h
Abstract: Nanocrystalline Mg was sputter deposited onto an Ar ion etched Si {100} substrate. Despite an ∼6 nm amorphous layer found at the interface, the Mg thin film exhibits a sharp basal-plane texture enabled by surface… read more here.
Keywords: 0001 tilt; tilt grain; grain boundaries; thin film ... See more keywords
Incoherent tilt grain boundaries stabilized by stacking faults and solute-cluster segregation: a case-study of an Mg-Gd alloy
Sign Up to like & getrecommendations! Published in 2020 at "Materials Research Letters"
DOI: 10.1080/21663831.2020.1748734
Abstract: ABSTRACT Despite their wide presence in hcp metals, incoherent tilt grain boundaries (ITGBs) are rarely studied. In this work, first-principles calculations were combined with atomic-resolution HAADF-STEM analyses to investigate the structure and formation of one… read more here.
Keywords: incoherent tilt; stacking faults; tilt grain; grain boundaries ... See more keywords
Partitioning of Interstitial Segregants during Decohesion: A DFT Case Study of the Σ3 Symmetric Tilt Grain Boundary in Ferritic Steel
Sign Up to like & getrecommendations! Published in 2019 at "Materials"
DOI: 10.3390/ma12182971
Abstract: The effect of hydrogen atoms at grain boundaries in metals is usually detrimental to the cohesion of the interface. This effect can be quantified in terms of the strengthening energy, which is obtained following the… read more here.
Keywords: grain boundary; symmetric tilt; effect; cohesion ... See more keywords
Size-Dependent Solute Segregation at Symmetric Tilt Grain Boundaries in α-Fe: A Quasiparticle Approach Study
Sign Up to like & getrecommendations! Published in 2021 at "Materials"
DOI: 10.3390/ma14154197
Abstract: In the present work, atomistic modeling based on the quasiparticle approach (QA) was performed to establish general trends in the segregation of solutes with different atomic size at symmetric 〈100〉 tilt grain boundaries (GBs) in… read more here.
Keywords: solute atoms; solute; size; tilt grain ... See more keywords