Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Local decomposition induced by dislocation motions inside tetragonal Al(2)Cu compound: slip system-dependent dynamics.

ABSTRACT: Dislocations in a crystal are usually classified into several independent slip systems. Motion of a partial dislocation in monometallic crystals may remove or create stacking fault characterized with a partial of a lattice translation vector. However, it is recently known that motion of partial dislocations in complex structure, such as that inside an intermetallic Al2Cu compound, lead to a local composition deviation from its stoichiometric ratio and the resultant structure collapse. Here we report such a local decomposition behaviors are strongly dependent on slip system of dislocations. Under applied external stress, we have studied dislocation motion behaviors in the three independent slip systems of [001](110), [100]() and [110]() within tetragonal Al2Cu crystal by using molecular dynamics method. We found dislocation motions in all these slip systems result in local decomposition but their physical details differ significantly.

SUBMITTER: Chen D

PROVIDER: S-EPMC3819612 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Local decomposition induced by dislocation motions inside tetragonal Al(2)Cu compound: slip system-dependent dynamics.

Chen D D Ma X L XL

Scientific reports 20131107

Dislocations in a crystal are usually classified into several independent slip systems. Motion of a partial dislocation in monometallic crystals may remove or create stacking fault characterized with a partial of a lattice translation vector. However, it is recently known that motion of partial dislocations in complex structure, such as that inside an intermetallic Al2Cu compound, lead to a local composition deviation from its stoichiometric ratio and the resultant structure collapse. Here we re ...[more]

PMID: 24196169

Similar Datasets

Local decomposition induced by dislocation motions inside precipitates in an Al-alloy.

Project description:Dislocations in crystals are linear crystallographic defects, which move in lattice when crystals are plastically deformed. Motion of a partial dislocation may remove or create stacking fault characterized with a partial of a lattice translation vector. Here we report that motion of partial dislocations inside an intermetallic compound result in a local composition deviation from its stoichiometric ratio, which cannot be depicted with any vectors of the primary crystal. Along dislocation slip bands inside the deformed Al(2)Cu particles, redistribution of Cu and Al atoms leads to a local decomposition and collapse of the original crystal structure. This finding demonstrates that dislocation slip may induce destabilization in complex compounds, which is fundamentally different from that in monometallic crystals. This phenomenon of chemical unmixing of initially homogeneous multicomponent solids induced by dislocation motion might also have important implications for understanding the geologic evolvement of deep-focus peridotites in the Earth.

| S-EPMC3539146 | biostudies-literature

In-Situ observation of local atomic structure of Al-Cu-Fe quasicrystal formation.

Project description:The phase and local environment, neighbouring atoms and coordination numbers (CN), for an Al-Cu-Fe multilayer were studied during heating (to 800?°C) and cooling (to room temperature) processes using in-situ X-Ray diffraction (XRD) and in-situ X-ray absorption spectroscopy (XAS) techniques to investigate the formation of Al-Cu-Fe quasicrystals (QCs). In-situ XRD clarified the transition of the ?-Al7Cu2Fe phase to a liquid state at the high temperature which transformed into the QC phase during cooling. The in-situ XAS showed a relatively small shift in distance between Cu-Al and Fe-Al during the phase evolution from RT to 700?°C. The distance between Cu-Cu, however, showed a significant increase from ?-phase at 700?°C to the liquid state at 800?°C, and this distance was maintained after QC formation. Furthermore, the CN of Fe-Al was changed to N?=?9 during cooling. Through our observations of changes in CN, atomic distances and the atomic environment, we propose the local structural ordering of the quasicrystalline phase originated from a liquid state via ?-phase. In this study, we give a clear picture of the atomic environment from the crystalline to the quasicrystalline phase during the phase transitions, which provides a better understanding of the synthesis of functional QC nanomaterials.

| S-EPMC6362143 | biostudies-literature

Direct observation of atomic-scale origins of local dissolution in Al-Cu-Mg alloys.

Project description:Atomistic chemical inhomogeneities are anticipated to induce dissimilarities in surface potentials, which control corrosion initiation of alloys at the atomic scale. Precise understanding of corrosion is therefore hampered by lack of definite information describing how atomistic heterogeneities regulate the process. Here, using high-angle annular dark-field (HAADF) scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS) techniques, we systematically analyzed the Al20Cu2Mn3 second phase of 2024Al and successfully observed that atomic-scale segregation of Cu at defect sites induced preferential dissolution of the adjacent zones. We define an "atomic-scale galvanic cell", composed of zones rich in Cu and its surrounding matrix. Our findings provide vital information linking atomic-scale microstructure and pitting mechanism, particularly for Al-Cu-Mg alloys. The resolution achieved also enables understanding of dealloying mechanisms and further streamlines our comprehension of the concept of general corrosion.

| S-EPMC5175146 | biostudies-literature

Ambiphilic Al-Cu Bonding.

Project description:Copper-alumanyl complexes, [LCu-Al(SiNDipp )], where L=carbene=NHCiPr (N,N'-diisopropyl-4,5-dimethyl-2-ylidene) and Me2 CAAC (1-(2,6-diisopropylphenyl)-3,3,5,5-tetramethyl-pyrrolidin-2-ylidene) and featuring unsupported Al-Cu bonds, have been prepared. Divergent reactivity observed with carbodiimides and CO2 implies an ambiphilicity in the Cu-Al interaction that is dependent on the identity of the carbene co-ligand.

| S-EPMC8252794 | biostudies-literature

Interdiffusion and Intermetallic Compounds at Al/Cu Interfaces in Al-50vol.%Cu Composite Prepared by Solid-State Sintering.

Project description:Al-Cu composites have attracted significant interest recently owing to their lightweight nature and remarkable thermal properties. Understanding the interdiffusion mechanism at the numerous Al/Cu interfaces is crucial to obtain Al-Cu composites with high thermal conductivities. The present study systematically investigates the interdiffusion mechanism at Al/Cu interfaces in relation to the process temperature. Al-50vol.%Cu composite powder, where Cu particles were encapsulated in a matrix of irregular Al particles, was prepared and then sintered at various temperatures from 340 to 500 °C. Intermetallic compounds (ICs) such as CuAl2 and Cu9Al4 were formed at the Al/Cu interfaces during sintering. Microstructural analysis showed that the thickness of the interdiffusion layer, which comprised the CuAl2 and Cu9Al4 ICs, drastically increased above 400 °C. The Vickers hardness of the Al-50vol.%Cu composite sintered at 380 °C was 79 HV, which was 1.5 times that of the value estimated by the rule of mixtures. A high thermal conductivity of 150 W∙m-1∙K-1 was simultaneously obtained. This result suggests that the Al-50vol.%Cu composite material with large number of Al/Cu interfaces, as well as good mechanical strength and heat conductance, can be prepared by solid-state sintering at a low temperature.

| S-EPMC8347343 | biostudies-literature

Local vs global motions in protein folding.

Project description:It is of interest to know whether local fluctuations in a polypeptide chain play any role in the mechanism by which the chain folds to the native structure of a protein. This question is addressed by analyzing folding and non-folding trajectories of a protein; as an example, the analysis is applied to the 37-residue triple ?-strand WW domain from the Formin binding protein 28 (FBP28) (PDB ID: 1E0L). Molecular dynamics (MD) trajectories were generated with the coarse-grained united-residue force field, and one- and two-dimensional free-energy landscapes (FELs) along the backbone virtual-bond angle ? and backbone virtual-bond-dihedral angle ? of each residue, and principal components, respectively, were analyzed. The key residues involved in the folding of the FBP28 WW domain are elucidated by this analysis. The correlations between local and global motions are found. It is shown that most of the residues in the folding trajectories of the system studied here move in a concerted fashion, following the dynamics of the whole system. This demonstrates how the choice of a pathway has to involve concerted movements in order for this protein to fold. This finding also sheds light on the effectiveness of principal component analysis (PCA) for the description of the folding dynamics of the system studied. It is demonstrated that the FEL along the PCs, computed by considering only several critically-placed residues, can correctly describe the folding dynamics.

| S-EPMC3727290 | biostudies-literature

Spresso: an ultrafast compound pre-screening method based on compound decomposition.

Project description:Recently, the number of available protein tertiary structures and compounds has increased. However, structure-based virtual screening is computationally expensive owing to docking simulations. Thus, methods that filter out obviously unnecessary compounds prior to computationally expensive docking simulations have been proposed. However, the calculation speed of these methods is not fast enough to evaluate???10 million compounds.In this article, we propose a novel, docking-based pre-screening protocol named Spresso (Speedy PRE-Screening method with Segmented cOmpounds). Partial structures (fragments) are common among many compounds; therefore, the number of fragment variations needed for evaluation is smaller than that of compounds. Our method increases calculation speeds by ?200-fold compared to conventional methods.Spresso is written in C?++ and Python, and is available as an open-source code (http://www.bi.cs.titech.ac.jp/spresso/) under the GPLv3 license.akiyama@c.titech.ac.jp.Supplementary data are available at Bioinformatics online.

| S-EPMC5860314 | biostudies-literature

Tetragonal Superstructure of the Antiskyrmion Hosting Heusler Compound Mn<sub>1.4</sub>PtSn.

Project description:Skyrmions in non-centrosymmetric magnets are vortex-like spin arrangements, viewed as potential candidates for information storage devices. The crystal structure and noncollinear magnetic structure together with magnetic and spin-orbit interactions define the symmetry of the skyrmion structure. We outline the importance of these parameters in the Heusler compound Mn1.4PtSn which hosts antiskyrmions, a vortex-like spin texture related to skyrmions. We overcome the challenge of growing large micro-twin-free single crystals of Mn1.4PtSn, which has proved to be the bottleneck for realizing bulk skyrmionic/antiskyrmionic states in a compound. The use of 5d-transition metal, platinum, together with manganese as constituents in the Heusler compound such as Mn1.4PtSn is a precondition for the noncollinear magnetic structure. Because of the tetragonal inverse Heusler structure, Mn1.4PtSn exhibits large magneto-crystalline anisotropy and D 2d symmetry, which are necessary for antiskyrmions. The superstructure in Mn1.4PtSn is induced by Mn-vacancies, which enable a ferromagnetic exchange interaction to occur. Mn1.4PtSn, the first known tetragonal Heusler superstructure compound, opens up a new research direction for properties related to the superstructure in a family containing thousands of compounds.

| S-EPMC6694724 | biostudies-literature

Evidence of dislocation cross-slip in MAX phase deformed at high temperature.

Project description:Ti₂AlN nanolayered ternary alloy has been plastically deformed under confining pressure at 900°C. The dislocation configurations of the deformed material have been analyzed by transmission electron microscopy. The results show a drastic evolution compared to the dislocation configurations observed in the Ti₂AlN samples deformed at room temperature. In particular, they evidence out-of-basal-plane dislocations and interactions. Moreover numerous cross-slip events from basal plane to prismatic or pyramidal planes are observed. These original results are discussed in the context of the Brittle-to-Ductile Transition of the nanolayered ternary alloys.

| S-EPMC4163670 | biostudies-other

Protein dynamics of [Cu-Zn] superoxide dismutase (SOD1): How protein motions at the global and local levels impact the reactivity of SOD1.

Project description:This work explores the pivotal role that protein mobility plays in facilitating the catalytic activity of Copper-Zinc superoxide dismutase (SOD1). Through both localized active site distortions and correlated domain movement, these motions enable the enzyme to adopt the conformations necessary to achieve both substrate delivery and efficient catalytic transformation. Structural and computational studies of a biomimetic model complex are used to probe the localized interactions between substrate and secondary sphere residues that play a role in guiding substrate to the active site, as well as facilitating the conformational changes necessary for substrate turnover. Normal mode analysis (NMA) of SOD1 demonstrates how collective domain motion influences key residues of the electrostatic loop (ESL), guiding substrate to the active site and facilitating the delivery of the conserved water network necessary for proton transfer.

| S-EPMC7586375 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data