Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Total energy of sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculated and modeled data.

ABSTRACT: The article contains computational data of electronic structure and crystal stability of two sigma-phases, namely Fe-Cr-Co and Fe-Cr-Ni, using the Korringa-Kohn-Rostoker method (KKR) for electronic band structure calculations. Total energy values, ET , calculated for the number of ordered unit cells with various atomic concentrations and sublattice occupancies are reported. In parallel, obtained data are modelled assuming polynomial dependence of the ET -values versus sublattice occupancies. For more details, please see the article "Site occupancies in sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculations versus experiment" (J. Cieslak, J. Tobola, S.M. Dubiel, 2016) [1].

SUBMITTER: Cieslak J

PROVIDER: S-EPMC5198871 | biostudies-other | 2017 Feb

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Total energy of sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculated and modeled data.

Cieślak J J Tobola J J

Data in brief 20161209

The article contains computational data of electronic structure and crystal stability of two sigma-phases, namely Fe-Cr-Co and Fe-Cr-Ni, using the Korringa-Kohn-Rostoker method (KKR) for electronic band structure calculations. Total energy values, ET , calculated for the number of ordered unit cells with various atomic concentrations and sublattice occupancies are reported. In parallel, obtained data are modelled assuming polynomial dependence of the ET</i ...[more]

PMID: 28054007

Similar Datasets

Proton irradiation-decelerated intergranular corrosion of Ni-Cr alloys in molten salt.

Project description:The effects of ionizing radiation on materials often reduce to "bad news". Radiation damage usually leads to detrimental effects such as embrittlement, accelerated creep, phase instability, and radiation-altered corrosion. Here we report that proton irradiation decelerates intergranular corrosion of Ni-Cr alloys in molten fluoride salt at 650?°C. We demonstrate this by showing that the depth of intergranular voids resulting from Cr leaching into the salt is reduced by proton irradiation alone. Interstitial defects generated from irradiation enhance diffusion, more rapidly replenishing corrosion-injected vacancies with alloy constituents, thus playing the crucial role in decelerating corrosion. Our results show that irradiation can have a positive impact on materials performance, challenging our view that radiation damage usually results in negative effects.

| S-EPMC7347530 | biostudies-literature

Grain boundary decohesion by nanoclustering Ni and Cr separately in CrMnFeCoNi high-entropy alloys.

Project description:The loss of ductility with temperature has been widely observed in tensile tests of single-phase face-centered cubic structured high-entropy alloys (HEAs). However, the fundamental mechanism for such a ductility loss remains unknown. Here, we show that ductility loss in the CrMnFeCoNi HEA upon deformation at intermediate temperatures is correlated with cracking at grain boundaries (GBs). Nanoclustering Cr, Ni, and Mn separately at GBs, as detected by atom probe tomography, reduces GB cohesion and promotes crack initiation along GBs. We further demonstrated a GB segregation engineering strategy to avoid ductility loss by shifting the fast segregation of principal elements from GBs into preexisting Cr-rich secondary phases. We believe that GB decohesion by nanoclustering multiprincipal elements is a common phenomenon in HEAs. This study not only provides insights into understanding ductility loss but also offers a strategy for tailoring ductility-temperature relations in HEAs.

| S-EPMC6897545 | biostudies-literature

Safflorite, (Co,Ni,Fe)As(2), isomorphous with marcasite.

Project description:Safflorite, a naturally occurring cobalt-nickel-iron diarsenide (Co,Ni,Fe)As(2), possesses the marcasite-type structure, with cations (M = Co + Ni + Fe) at site symmetry 2/m and As anions at m. The MAs(6) octa-hedra share two edges, forming chains parallel to c. The chemical formula for safflorite should be expressed as (Co,Ni,Fe)As(2), rather than the end-member format CoAs(2), as its structure stabilization requires the simultaneous inter-action of the electronic states of Co, Ni, and Fe with As(2) (2-) dianions.

| S-EPMC2960506 | biostudies-literature

Linear Activation Energy-Reaction Energy Relations for LaBO3 (B = Mn, Fe, Co, Ni) Supported Single-Atom Platinum Group Metal Catalysts for CO Oxidation.

Project description:Single-atom catalysts are at the center of attention of the heterogeneous catalysis community because they exhibit unique electronic structures distinct from nanoparticulate forms, resulting in very different catalytic performance combined with increased usage of often costly transition metals. Proper selection of a support that can stably keep the metal in a high dispersion is crucial. Here, we employ spin-polarized density functional theory and microkinetics simulations to identify optimum LaBO3 (B = Mn, Fe, Co, Ni) supported catalysts dispersing platinum group metals as atoms on their surface. We identify a strong correlation between the CO adsorption energy and the d-band center of the doped metal atom. These CO adsorption strength differences are explained in terms of the electronic structure. In general, Pd-doped surfaces exhibit substantially lower activation barriers for CO2 formation than the Rh- and Pt-doped surfaces. Strong Brønsted-Evans-Polanyi correlations are found for CO oxidation on these single-atom catalysts, providing a tool to predict promising compositions. Microkinetics simulations show that Pd-doped LaCoO3 is the most active catalyst for low-temperature CO oxidation. Moderate CO adsorption strength and low reaction barriers explain the high activity of this composition. Our approach provides guidelines for the design of highly active and cost-effective perovskite supported single-atom catalysts.

| S-EPMC7493305 | biostudies-literature

Hot Deformation Behavior and Microstructure Evolution of Cu-Ni-Co-Si Alloys.

Project description:The Cu-1.7Ni-1.4Co-0.65Si (wt%) alloy is hot compressed by a Gleeble-1500D machine under a temperature range of 760 to 970 °C and a strain rate range of 0.01 to 10 s-1. The flow stress increases with the extension of strain rate and decreases with the rising of deformation temperature. The dynamic recrystallization behavior happens during the hot compression deformation process. The hot deformation activation energy of the alloy can be calculated as 468.5 kJ/mol, and the high temperature deformation constitutive equation is confirmed. The hot processing map of the alloy is established on the basis of hot deformation behavior and hot working characteristics. With the optimal thermal deformation conditions of 940 to 970 °C and 0.01 to 10 s-1, the fine equiaxed grain and no holes are found in the matrix, which can provide significant guidance for hot deformation processing technology of Cu-Ni-Co-Si alloy.

| S-EPMC7254276 | biostudies-literature

Enhanced magnetocaloric effect in Ni-Mn-Sn-Co alloys with two successive magnetostructural transformations.

Project description:High magnetocaloric refrigeration performance requires large magnetic entropy change ?S M and broad working temperature span ?T FWHM . A fourth element doping of Co in ternary Ni-Mn-Sn alloy may significantly enhance the saturation magnetization of the alloy and thus enhance the ?S M . Here, the effects of Co-doping on the martensite transformation, magnetic properties and magnetocaloric effects (MCE) of quaternary Ni47-xMn43Sn10Cox (x?=?0, 6, 11) alloys were investigated. The martensite transformation temperatures decrease while austenite Curie point increases with Co content increasing to x?=?6 and 11, thus broadening the temperature window for a high magnetization austenite (13.5, 91.7 and 109.1?A·m2/kg for x?=?0, 6 and 11, respectively). Two successive magnetostructural transformations (A???10?M and A???10?M?+?6?M) occur in the alloy x?=?6, which are responsible for the giant magnetic entropy change ?S M?=? 29.5?J/kg·K, wide working temperature span ?T FWHM ?=?14?K and large effective refrigeration capacity RC eff ?=?232?J/kg under a magnetic field of 5.0?T. These results suggest that Ni40.6Mn43.3Sn10.0Co6.1 alloy may act as a potential solid-state magnetic refrigerant working at room temperature.

| S-EPMC5974186 | biostudies-literature

Effect of Solidification Behavior on Microstructures and Mechanical Properties of Ni-Cr-Fe Superalloy Investment Casting.

Project description:The effect of solidification behavior on the microstructures and mechanical properties of Ni-Cr-Fe superalloy investment casting is given. Metallographic and image analysis have been used to quantitatively examine the microstructures' evolution. For the parts with the thickness of 3 mm and 24 mm, the volume fraction and maximum equivalent radius of the Laves phase increases from 0.3% to 1.2%, from 11.7 μm to 23.4 μm, respectively. Meanwhile, the volume fraction and maximum equivalent radius of carbides increase from 0.3% to 0.5%, from 8.1 μm to 9.9 μm, respectively. In addition, the volume fraction of microporosity increases from 0.3% to 2.7%. As a result, the ultimate tensile strength is reduced from 1125.5 MPa to 820.9 MPa, the elongation from 13.3% to 7.7%, and the quality index from 1294.2 MPa to 954.0 MPa, respectively. A typical brittle fracture is observed on the tensile fracture. As the cooling rate decreases, the microstructures become coarser.

| S-EPMC5503414 | biostudies-other

Structure and Superconductivity of Tin-Containing HfTiZrSnM (M = Cu, Fe, Nb, Ni) Medium-Entropy and High-Entropy Alloys.

Project description:In an attempt to incorporate tin (Sn) into high-entropy alloys composed of refractory metals Hf, Nb, Ti and Zr with the addition of 3d transition metals Cu, Fe, and Ni, we synthesized a series of alloys in the system HfTiZrSnM (M = Cu, Fe, Nb, Ni). The alloys were characterized crystallographically, microstructurally, and compositionally, and their physical properties were determined, with the emphasis on superconductivity. All Sn-containing alloys are multi-phase mixtures of intermetallic compounds (in most cases four). A common feature of the alloys is a microstructure of large crystalline grains of a hexagonal (Hf, Ti, Zr)5Sn3 partially ordered phase embedded in a matrix that also contains many small inclusions. In the HfTiZrSnCu alloy, some Cu is also incorporated into the grains. Based on the electrical resistivity, specific heat, and magnetization measurements, a superconducting (SC) state was observed in the HfTiZr, HfTiZrSn, HfTiZrSnNi, and HfTiZrSnNb alloys. The HfTiZrSnFe alloy shows a partial SC transition, whereas the HfTiZrSnCu alloy is non-superconducting. All SC alloys are type II superconductors and belong to the Anderson class of "dirty" superconductors.

| S-EPMC8305006 | biostudies-literature

Advanced Ultrathin RuPdM (M = Ni, Co, Fe) Nanosheets Electrocatalyst Boosts Hydrogen Evolution.

Project description:The hydrogen evolution reaction (HER) is one of the most significant reactions in the electrolysis water process, and electrocatalysts which possess high mass activity and excellent stability are the most important driving factors to improve the efficiency of HER. As for the efficient commercially electrocatalyst, Pt/C is limited in development because of its high cost. Therefore, the study of non-Pt high-efficiency catalysts is particularly important at this moment. Here, we creatively report for the first time a kind of RuPdM (M= Ni, Co, Fe) ultrathin nanosheets (NSs), which exhibit extraordinary electrochemical properties for HER under alkaline conditions. The overpotential of optimized trimetallic Ru38Pd34Ni28 ultrathin NSs is only 20 mV (10 mA cm-2), and the mass activity reaches 6.15 A mg-1 noble metal at -0.07 V vs RHE. It can be compared to Pt-based electrocatalysts, which have the highest mass activity currently reported. The durability tests also prove that the stability of the electrocatalyst is outstanding. DFT calculations disclose that the flexible modulation of electronic structures of RuPd ultrathin NSs is achieved by utilizing the additional 3d transition metals Fe, Co, and Ni. In particular, the Ni-3d bands act as the continuous electron-supply center for Ru to ensure an efficient electron transfer toward the adsorbates. Meanwhile, the stable Pd sites are critical for coupling the O-2p? orbital in the initial H2O splitting with a facile barrier. This work will open up a new era of non-Pt materials for alkaline hydrogen evolution toward practical application.

| S-EPMC6936089 | biostudies-literature

Effect of Al Element on the Microstructure and Properties of Cu-Ni-Fe-Mn Alloys.

Project description:The effects of aluminum on the mechanical properties and corrosion behavior in artificial seawater of Cu-Ni-Fe-Mn alloys were investigated. Cu-7Ni-xAl-1Fe-1Mn samples, consisting of 0, 1, 3, 5, and 7 wt % aluminum along with the same contents of other alloying elements (Ni, Fe, and Mn), were prepared. The microstructure of Cu-7Ni-xAl-1Fe-1Mn alloy was analyzed by Transmission Electron Microscopy (TEM), and its corrosion property was tested by an electrochemical system. The results show that the mechanical and corrosion properties of Cu-7Ni-xAl-1Fe-1Mn alloy have an obvious change with the aluminum content. The tensile strength has a peak value of 395 MPa by adding 3 wt % aluminum in the alloy. Moreover, the corrosion rate in artificial seawater of Cu-7Ni-3Al-1Fe-1Mn alloy is 0.0215 mm/a which exhibits a better corrosion resistance than the commercially used UNS C70600. It is confirmed that the second-phase transformation of Cu-7Ni-xAl-1Fe-1Mn alloy follows the sequence of ? solid solution ? Ni?Al ? Ni?Al + NiAl ? Ni?Al + NiAl?. The electrochemical impedance spectroscopy (EIS) shows that the adding element aluminum in the Cupronickel can improve the corrosion resistance of Cu-7Ni-xAl-1Fe-1Mn alloy.

| S-EPMC6164195 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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