Alloyed cementite (Fe-Ni-Cr)$_3$C: structure and hyperfine field from DFT calculations and experimental comparison
Fuente:
arXiv
Saved in:
| Main Author: | Dobysheva, Lyudmila V. |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Atomic and electronic structure of poly-[Ni(Salen)]: combined study by XPS, UV PES, NEXAFS and DFT methods
by: Korusenko, Petr M., et al.
Published: (2025)
by: Korusenko, Petr M., et al.
Published: (2025)
Tuning the properties of metal surfaces by alloying: a DFT study of H2, O2, and H2O adsorption on Ni-Fe surfaces
by: Li, Changyuan, et al.
Published: (2024)
by: Li, Changyuan, et al.
Published: (2024)
New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study
by: Ahmedbowba, Sidi, et al.
Published: (2025)
by: Ahmedbowba, Sidi, et al.
Published: (2025)
Machine-learning structural reconstructions for accelerated point defect calculations
by: Mosquera-Lois, Irea, et al.
Published: (2024)
by: Mosquera-Lois, Irea, et al.
Published: (2024)
Accuracy and Limitations of Machine-Learned Interatomic Potentials for Magnetic Systems: A Case Study on Fe-Cr-C
by: Khazieva, E. O., et al.
Published: (2025)
by: Khazieva, E. O., et al.
Published: (2025)
Solute diffusion by self-interstitial defects and radiation-induced segregation in ferritic Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
by: Messina, Luca, et al.
Published: (2019)
by: Messina, Luca, et al.
Published: (2019)
Atomistic insights on prebiotic phosphorylation of methanol from Schreibersite (Fe2NiP) corrosion: ab-initio computational study
by: Pantaleone, Stefano, et al.
Published: (2025)
by: Pantaleone, Stefano, et al.
Published: (2025)
Ab initio calculation of electronic band structure of Cd$_{1-x}$Fe$_x$Se
by: Mehrabova, Matanat A., et al.
Published: (2025)
by: Mehrabova, Matanat A., et al.
Published: (2025)
Case study of an exploratory high voltage NASICON-based Na$_4$NiCr(PO$_4$)$_3$ cathode material for sodium-ion batteries
by: Sharma, Madhav, et al.
Published: (2026)
by: Sharma, Madhav, et al.
Published: (2026)
Phase transitions in KNbO3: symmetry analysis and first principles calculations
by: Evarestov, R. A., et al.
Published: (2024)
by: Evarestov, R. A., et al.
Published: (2024)
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
by: Širůček, Jakub, et al.
Published: (2025)
by: Širůček, Jakub, et al.
Published: (2025)
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
by: Moldabekov, Zhandos A., et al.
Published: (2024)
by: Moldabekov, Zhandos A., et al.
Published: (2024)
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
by: Karageorgiou, Ioannis, et al.
Published: (2025)
by: Karageorgiou, Ioannis, et al.
Published: (2025)
Tuning Magnetic and Optical Properties in MnxZn1-xPS3 Single Crystals by the Alloying Composition
by: Harchol, Adi, et al.
Published: (2024)
by: Harchol, Adi, et al.
Published: (2024)
DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots
by: Das, Samayita, et al.
Published: (2024)
by: Das, Samayita, et al.
Published: (2024)
Structure of Molten FeCl2 and FeCl3
by: Bhuiyan, Fakhrul Hasan, et al.
Published: (2026)
by: Bhuiyan, Fakhrul Hasan, et al.
Published: (2026)
DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
by: Li, Yang, et al.
Published: (2026)
by: Li, Yang, et al.
Published: (2026)
Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
by: Kouam, Steve Cabrel Teguia, et al.
Published: (2025)
by: Kouam, Steve Cabrel Teguia, et al.
Published: (2025)
Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
by: Weiske, Hendrik, et al.
Published: (2025)
by: Weiske, Hendrik, et al.
Published: (2025)
Change in Magnetic Order in NiPS3 Single Crystals Induced by a Molecular Intercalation
by: Chakraborty, Nirman, et al.
Published: (2024)
by: Chakraborty, Nirman, et al.
Published: (2024)
Revealing Nanoscale Ni-Oxidation State Variations in Single-Crystal NMC811 via 2D and 3D Spectro-Ptychography
by: Ziesche, Ralf F., et al.
Published: (2025)
by: Ziesche, Ralf F., et al.
Published: (2025)
Electronic Correlations in Multiferroic van der Waals CuCrP$_2$S6: Insights From X-Ray Spectroscopy and DFT
by: Guo, Yefei, et al.
Published: (2024)
by: Guo, Yefei, et al.
Published: (2024)
Mechanistic Insights into Enhanced Alkaline Oxygen Evolution on Zn-Al Alloy Electrodes
by: Mamun, Abdul Ahad, et al.
Published: (2026)
by: Mamun, Abdul Ahad, et al.
Published: (2026)
Sinc basis set for molecular orbitals calculation of cavity in 1D
by: Yan, Xueyuan
Published: (2025)
by: Yan, Xueyuan
Published: (2025)
Modelling and Simulation of an Alkaline Ni/Zn Cell
by: Schwab, Felix K., et al.
Published: (2025)
by: Schwab, Felix K., et al.
Published: (2025)
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
by: Garrison, Aaron G., et al.
Published: (2026)
by: Garrison, Aaron G., et al.
Published: (2026)
Gaussian basis sets for all-electron excited-state calculations of large molecules
by: Pasquier, Rémi, et al.
Published: (2025)
by: Pasquier, Rémi, et al.
Published: (2025)
Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
by: Yu, Neung-Kyung, et al.
Published: (2026)
by: Yu, Neung-Kyung, et al.
Published: (2026)
Can machines learn density functionals? Past, present, and future of ML in DFT
by: Akashi, Ryosuke, et al.
Published: (2025)
by: Akashi, Ryosuke, et al.
Published: (2025)
Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
by: Ramanjanappa, Satwik, et al.
Published: (2024)
by: Ramanjanappa, Satwik, et al.
Published: (2024)
Surface Properties of Ga-Cu Based Liquid-Metal Alloys: Impact of Cu Dilution Topography and Reaction Conditions
by: Hsieh, Tzung-En, et al.
Published: (2025)
by: Hsieh, Tzung-En, et al.
Published: (2025)
Effects of Structural Variations to X-ray Absorption Spectra of g-C$_3$N$_4$: Insights from DFT and TDDFT Simulations
by: Zhang, Jun-Rong, et al.
Published: (2024)
by: Zhang, Jun-Rong, et al.
Published: (2024)
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
by: Vijay, Sudarshan, et al.
Published: (2025)
by: Vijay, Sudarshan, et al.
Published: (2025)
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
by: Schambeck, Mia, et al.
Published: (2024)
by: Schambeck, Mia, et al.
Published: (2024)
Slowly Quenched, High Pressure Glassy B$_2$O$_3$ at DFT Accuracy
by: Meher, Debendra, et al.
Published: (2024)
by: Meher, Debendra, et al.
Published: (2024)
In Situ Characterisation of Graphene Growth on Liquid Copper-Gallium Alloys: Paving the Path for Cost-Effective Synthesis
by: Rein, Valentina, et al.
Published: (2024)
by: Rein, Valentina, et al.
Published: (2024)
Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
by: Pasquier, Rémi, et al.
Published: (2025)
by: Pasquier, Rémi, et al.
Published: (2025)
Efficient method for calculation of low-temperature phase boundaries
by: Svensson, Lucas, et al.
Published: (2026)
by: Svensson, Lucas, et al.
Published: (2026)
Enhancing Electronic and Optical Properties of $α$-Fe$_2$O$_3$ by Introducing B, Y, and Nb Dopants for Improved Photoelectrochemical Water Splitting
by: Mamun, Abdul Ahad, et al.
Published: (2025)
by: Mamun, Abdul Ahad, et al.
Published: (2025)
How grain structure evolution affects kinetics of a solid-state reaction: a case of interaction between iridium and zirconium carbide
by: Nikiforov, Ya. A., et al.
Published: (2024)
by: Nikiforov, Ya. A., et al.
Published: (2024)
Similar Items
-
Atomic and electronic structure of poly-[Ni(Salen)]: combined study by XPS, UV PES, NEXAFS and DFT methods
by: Korusenko, Petr M., et al.
Published: (2025) -
Tuning the properties of metal surfaces by alloying: a DFT study of H2, O2, and H2O adsorption on Ni-Fe surfaces
by: Li, Changyuan, et al.
Published: (2024) -
New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study
by: Ahmedbowba, Sidi, et al.
Published: (2025) -
Machine-learning structural reconstructions for accelerated point defect calculations
by: Mosquera-Lois, Irea, et al.
Published: (2024) -
Accuracy and Limitations of Machine-Learned Interatomic Potentials for Magnetic Systems: A Case Study on Fe-Cr-C
by: Khazieva, E. O., et al.
Published: (2025)