Total energy of sigma-phase Fe–Cr–X (X=Co, Ni) alloys: Calculated and modeled data
نویسندگان
چکیده
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].
منابع مشابه
The Effect of Nickel Increasing and Aluminum Addition on Sulfidation Resistance of Fe-Ni-Cr Alloys (TECHNICAL NOTE)
In this research the effects of; increasing the amount of nickel and adding aluminum to create and prolong sulfidation resistance of Fe-Ni-Cr alloys have been investigated. Sulfidation tests were carried out at 1100°C in S/O bearing atmosphere. Prior to the tests, the specimens were annealed in argon at 1250°C for 8 hrs. Weight changes were measured and corroded deposits were analyzed byscannin...
متن کاملStructure and Magnetic Properties of Oxide Nanoparticles of Fe-Co-Ni Synthesized by Co-Precipitation Method
Oxide nanoparticles of Fe-Co-Ni were prepared in six different compositions by co-precipitation method. The as-synthesized nanoparticles were characterized by X-Ray Diffraction (XRD), Field Emission Scanning Electron microscope (FESEM), Fourier Transform Infrared (FT-IR) and Vibrating Sample Magnetometer (VSM). It was found that the nanoparticles had mean crystalline size of 30-55 nm and spher...
متن کاملGaseous Phase and Electrochemical Hydrogen Storage Properties of Ti50Zr1Ni44X5 (X = Ni, Cr, Mn, Fe, Co, or Cu) for Nickel Metal Hydride Battery Applications
Structural, gaseous phase hydrogen storage, and electrochemical properties of a series of the Ti50Zr1Ni44X5 (X = Ni, Cr, Mn, Fe, Co, or Cu) metal hydride alloys were studied. X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed the multi-phase nature of all alloys, which were composed of a stoichiometric TiNi matrix, a hyperstoichiometric TiNi minor phase, and a Ti2Ni seconda...
متن کاملSite occupancy and lattice parameters in sigma-phase Co-Cr alloys.
Neutron powder diffraction was used to study the distribution of Co and Cr atoms over different lattice sites as well as the lattice parameters of sigma-phase compounds Co(100 - x)Cr(x) with x = 57.0, 62.7 and 65.8. From the diffractograms recorded in the temperature range of 4.2-300 K it was found for the five crystallographically independent sites that A (2a) and D (8i) are predominantly occu...
متن کاملMagnetic contribution to the interdiffusion coefficients in bcc ( <Emphasis Type="Italic"> </Emphasis>) and fcc ( <Emphasis Type="Italic"> </Emphasis>) Fe-Ni alloys
The interdiffusion coefficients in bcc ( ) and fcc ( ) Fe-Ni alloys below their Curie temperatures have been calculated based on the magnetic contribution to the free energy for interdiffusion. The free energy for interdiffusion due to magnetic ordering in bcc Fe-Ni alloys is positive. The calculated interdiffusion coefficients in bcc Fe-Ni alloys fit the experimental data quite well. In fcc Fe...
متن کامل