Dissecting physics of carbon ordering in bcc iron
Fuente:
arXiv
Guardado en:
| Autores principales: | Waseda, Sam, Hickel, Tilmann, Morthomas, Julien, Chantrenne, Patrice, Perez, Michel, Neugebauer, Jörg |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
A first-principles study of Zn induced liquid metal embrittlement at bcc and fcc grain boundaries
por: Saikia, Ujjal, et al.
Publicado: (2024)
por: Saikia, Ujjal, et al.
Publicado: (2024)
A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries
por: Mai, Han Lin, et al.
Publicado: (2025)
por: Mai, Han Lin, et al.
Publicado: (2025)
Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
por: Janssen, Jan, et al.
Publicado: (2021)
por: Janssen, Jan, et al.
Publicado: (2021)
Grain boundary segregation of light elements and their effects on cohesion in ferritic steels
por: Mai, Han Lin, et al.
Publicado: (2026)
por: Mai, Han Lin, et al.
Publicado: (2026)
Altermagnetic-Like Behavior and Enhanced Coercivity in Ferrimagnets at a Critical Point of an Extended Néel-Diagram
por: Ali, Qais, et al.
Publicado: (2026)
por: Ali, Qais, et al.
Publicado: (2026)
Higher order magnetoelasticity energy corrections in bcc and fcc systems
por: Šebesta, Jakub, et al.
Publicado: (2026)
por: Šebesta, Jakub, et al.
Publicado: (2026)
Interplay between alloying and tramp element effects on temper embrittlement in bcc iron: DFT and thermodynamic insights
por: Sakic, Amin, et al.
Publicado: (2024)
por: Sakic, Amin, et al.
Publicado: (2024)
Temperature and misorientation-dependent austenite nucleation at ferrite grain boundaries in a medium manganese steel: role of misorientation-dependent grain boundary segregation
por: Varanasi, Rama Srinivas, et al.
Publicado: (2025)
por: Varanasi, Rama Srinivas, et al.
Publicado: (2025)
Development of an Atomic Cluster Expansion potential for iron and its oxides
por: Bienvenu, Baptiste, et al.
Publicado: (2024)
por: Bienvenu, Baptiste, et al.
Publicado: (2024)
Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data
por: Guzman, Abril Azocar, et al.
Publicado: (2026)
por: Guzman, Abril Azocar, et al.
Publicado: (2026)
Modeling changes in atomic structure around a vacancy with increasing temperature and calculation of temperature dependences of vacancy characteristics in bcc iron
por: Boboqambarova, M., et al.
Publicado: (2025)
por: Boboqambarova, M., et al.
Publicado: (2025)
First principles approaches and concepts for electrochemical systems
por: Todorova, Mira, et al.
Publicado: (2024)
por: Todorova, Mira, et al.
Publicado: (2024)
A Python workflow definition for computational materials design
por: Janssen, Jan, et al.
Publicado: (2025)
por: Janssen, Jan, et al.
Publicado: (2025)
Electronic origin of solute effects on the mobility of screw dislocation in bcc molybdenum
por: Zhou, Kangzhi, et al.
Publicado: (2024)
por: Zhou, Kangzhi, et al.
Publicado: (2024)
Modulating dislocation reactions through preferential hydrogen segregation in bcc metals
por: Hou, Jie, et al.
Publicado: (2024)
por: Hou, Jie, et al.
Publicado: (2024)
SPEA -- an analytical thermodynamic model for defect phase diagram
por: Yang, Jing, et al.
Publicado: (2024)
por: Yang, Jing, et al.
Publicado: (2024)
Exploring magnetic anisotropy in bcc-structured ferromagnetic thin films with three spin layers using the fourth order perturbed Heisenberg Hamiltonian
por: Farhan, M. S. M.
Publicado: (2024)
por: Farhan, M. S. M.
Publicado: (2024)
The use of the correlated Debye model for EXAFS-based thermometry in bcc and fcc metals
por: Kuzmin, Alexei, et al.
Publicado: (2024)
por: Kuzmin, Alexei, et al.
Publicado: (2024)
Ontology-aligned structuring and reuse of multimodal materials data and workflows towards automatic reproduction
por: Ravari, Sepideh Baghaee, et al.
Publicado: (2026)
por: Ravari, Sepideh Baghaee, et al.
Publicado: (2026)
$β$ orientation reconstruction and shear deformation calculation in hcp-bcc-hcp phase transformation
por: Zhao, Zhuowen, et al.
Publicado: (2024)
por: Zhao, Zhuowen, et al.
Publicado: (2024)
A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)
por: Partos, Alma, et al.
Publicado: (2026)
por: Partos, Alma, et al.
Publicado: (2026)
Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
por: Wang, Zhenyu, et al.
Publicado: (2025)
por: Wang, Zhenyu, et al.
Publicado: (2025)
On the origin of univalent Mg$^+$ ions in solution and their role in anomalous anodic hydrogen evolution
por: Deißenbeck, Florian, et al.
Publicado: (2024)
por: Deißenbeck, Florian, et al.
Publicado: (2024)
Triple Junctions as Dislocation-Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation
por: Brink, Tobias, et al.
Publicado: (2026)
por: Brink, Tobias, et al.
Publicado: (2026)
Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys
por: Yang, Jing, et al.
Publicado: (2022)
por: Yang, Jing, et al.
Publicado: (2022)
Effects of alloying elements on carbon diffusion in the austenite (f.c.c.) and ferrite (b.c.c.) phases
por: Mao, Zugang, et al.
Publicado: (2024)
por: Mao, Zugang, et al.
Publicado: (2024)
Understanding atom probe's analytical performance for iron oxides using correlation histograms and ab initio calculations
por: Kim, Se-Ho, et al.
Publicado: (2024)
por: Kim, Se-Ho, et al.
Publicado: (2024)
Precipitation induced recrystallisation (PIX) in a Ti-Fe-Mo bcc-superalloy driven by lattice misfit
por: Parkes, Neal M., et al.
Publicado: (2026)
por: Parkes, Neal M., et al.
Publicado: (2026)
Towards knowledge-based workflows: a semantic approach to atomistic simulations for mechanical and thermodynamic properties
por: Guzman, Abril Azocar, et al.
Publicado: (2026)
por: Guzman, Abril Azocar, et al.
Publicado: (2026)
Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory
por: Umashankar, Hariharan, et al.
Publicado: (2025)
por: Umashankar, Hariharan, et al.
Publicado: (2025)
Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
por: Meier, Lukas, et al.
Publicado: (2025)
por: Meier, Lukas, et al.
Publicado: (2025)
Transition-state lattice modes and the breakdown of adiabatic tunneling for hydrogen and deuterium in bcc Nb
por: Pritchard, P. Graham, et al.
Publicado: (2026)
por: Pritchard, P. Graham, et al.
Publicado: (2026)
Alkali-metal vibrations in bcc, fcc, hcp, and 9R structures: Implications for the energetics of Li and Na martensitic phases
por: Riffe, D. M., et al.
Publicado: (2024)
por: Riffe, D. M., et al.
Publicado: (2024)
Microstructural features and hydrogen diffusion in bcc FeCr alloys: a comparison between the Kelvin probe- and nanohardness based- methods
por: Rao, Jing, et al.
Publicado: (2024)
por: Rao, Jing, et al.
Publicado: (2024)
Magnetic anisotropy related to hybridization between Fe 3$d$ and As 4$p$ orbitals in a bcc Fe-As thin film
por: Takeda, Takahito, et al.
Publicado: (2025)
por: Takeda, Takahito, et al.
Publicado: (2025)
Electric Field-Induced Formation of a 2D Adatom Gas on Cryogenic Li Surfaces
por: Katnagallu, Shyam, et al.
Publicado: (2025)
por: Katnagallu, Shyam, et al.
Publicado: (2025)
Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
por: Yang, Jing, et al.
Publicado: (2025)
por: Yang, Jing, et al.
Publicado: (2025)
Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance
por: Lahrar, El Hassane, et al.
Publicado: (2021)
por: Lahrar, El Hassane, et al.
Publicado: (2021)
Computationally accelerated experimental materials characterization -- drawing inspiration from high-throughput simulation workflows
por: Stricker, Markus, et al.
Publicado: (2022)
por: Stricker, Markus, et al.
Publicado: (2022)
User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
por: Mattoso, Samuel, et al.
Publicado: (2025)
por: Mattoso, Samuel, et al.
Publicado: (2025)
Ejemplares similares
-
A first-principles study of Zn induced liquid metal embrittlement at bcc and fcc grain boundaries
por: Saikia, Ujjal, et al.
Publicado: (2024) -
A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries
por: Mai, Han Lin, et al.
Publicado: (2025) -
Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
por: Janssen, Jan, et al.
Publicado: (2021) -
Grain boundary segregation of light elements and their effects on cohesion in ferritic steels
por: Mai, Han Lin, et al.
Publicado: (2026) -
Altermagnetic-Like Behavior and Enhanced Coercivity in Ferrimagnets at a Critical Point of an Extended Néel-Diagram
por: Ali, Qais, et al.
Publicado: (2026)