Copertina

First principles study on the segregation of metallic solutes and non-metallic impurities in Cu grain boundary

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Fotopoulos, Vasileios, Strand, Jack, Petersmann, Manuel, Shluger, Alexander L.
Natura:	Preprint
Pubblicazione:	2023
Soggetti:	Materials Science
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Atomistic Simulations of H-Cu Vacancy Cosegregation and H Diffusion in Cu Grain Boundary
di: Fotopoulos, Vasileios, et al.
Pubblicazione: (2025)

Simulation of mechanical effects of hydrogen in bicrystalline Cu using DFT and bond order potentials
di: Fotopoulos, Vasileios, et al.
Pubblicazione: (2023)

Modeling the effects of varying Ti concentration on the mechanical properties of Cu-Ti alloys
di: Fotopoulos, Vasileios, et al.
Pubblicazione: (2023)

Analytic model for grain-boundary segregation ener-gies in metal polycrystal
di: Wu, Hao, et al.
Pubblicazione: (2024)

A first-principles study of Zn induced liquid metal embrittlement at bcc and fcc grain boundaries
di: Saikia, Ujjal, et al.
Pubblicazione: (2024)

Topological grain boundary segregation transitions
di: Devulapalli, Vivek, et al.
Pubblicazione: (2024)

On a relationship between grain boundary free energy, grain boundary segregation, and grain boundary diffusion
di: Mishin, Yuri
Pubblicazione: (2026)

Real-space first-principles approach to orbitronic phenomena in metallic multilayers
di: Cardias, Ramon, et al.
Pubblicazione: (2025)

First-principles study of metal-biphenylene interfaces: structural, electronic, and catalytic properties
di: Lebre, Maicon P., et al.
Pubblicazione: (2025)

Quasi-aperiodic grain boundary phases of Σ5 tilt grain boundaries in refractory metals
di: Chen, Enze, et al.
Pubblicazione: (2025)

Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline $α$-Fe
di: Reiners-Sakic, Amin, et al.
Pubblicazione: (2025)

First-principles characterization of native defects and oxygen impurities in GaAs
di: Hoang, Khang
Pubblicazione: (2025)

Disconnection formation via segregation-induced grain boundary phase transitions
di: Zhang, Zuoyong, et al.
Pubblicazione: (2025)

A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries
di: Mai, Han Lin, et al.
Pubblicazione: (2025)

Grain boundary segregation prediction with a dual-solute model
di: Zhang, Zuoyong, et al.
Pubblicazione: (2024)

Grain boundary solute segregation across the 5D space of crystallographic character
di: Serafin, Lydia Harris, et al.
Pubblicazione: (2024)

Stable nanofacets in [111] tilt grain boundaries of face-centered cubic metals
di: Brink, Tobias, et al.
Pubblicazione: (2023)

Atomic-scale insights on grain boundary segregation in a cathode battery material
di: Nylund, Inger-Emma, et al.
Pubblicazione: (2025)

First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$
di: Gao, Qiang, et al.
Pubblicazione: (2016)

Modulating dislocation reactions through preferential hydrogen segregation in bcc metals
di: Hou, Jie, et al.
Pubblicazione: (2024)

Computational statistics of segregation and dislocation activities of hydrogen charged free surfaces and grain boundaries
di: Melfi, Matthew J., et al.
Pubblicazione: (2025)

Temperature and misorientation-dependent austenite nucleation at ferrite grain boundaries in a medium manganese steel: role of misorientation-dependent grain boundary segregation
di: Varanasi, Rama Srinivas, et al.
Pubblicazione: (2025)

Native defects, hydrogen impurities, and metal dopants in CeO$_2$
di: Hoang, Khang, et al.
Pubblicazione: (2025)

First-principles prediction of altermagnetism in transition metal graphite intercalation compounds
di: Fu, Weida, et al.
Pubblicazione: (2025)

First-principles study of electronic and magnetic properties of Fe atoms on Cu2N/Cu(100)
di: Chen, Jiale, et al.
Pubblicazione: (2024)

Understanding halide segregation in metal halide perovskites through defect thermodynamics
di: Navid, Abrar Fahim, et al.
Pubblicazione: (2026)

Crystallization of metallic glass as a grain-boundary nucleated process: experimental and theoretical evidence for the grain structure of metallic glasses
di: Alekseechkin, Nikolay V.
Pubblicazione: (2025)

First-principles study of exchange stiffness constant of half-metallic Heusler alloys Co2MnZ (Z= Si, Al) at finite temperatures: Spin fluctuation-induced effective half metallicity
di: Yamashita, Shogo, et al.
Pubblicazione: (2024)

Grain boundaries control lithiation of solid solution substrates in lithium metal batteries
di: Aota, Leonardo Shoji, et al.
Pubblicazione: (2024)

Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
di: Munshi, Md Adnan Mahathir, et al.
Pubblicazione: (2026)

First-principles calculations of thermal transport at metal/silicon interfaces: evidence of interfacial electron-phonon coupling
di: Féliciano, Michaël De San, et al.
Pubblicazione: (2025)

Structure and Migration Mechanisms of Oxygen Interstitial Defects in β‐Ga 2 O 3
di: Chaiyawat Kaewmeechai, et al.
Pubblicazione: (2025)

Oxygen distribution and segregation at grain boundaries in Nb and Ta-encapsulated Nb thin films for superconducting qubits
di: Lee, Jaeyel, et al.
Pubblicazione: (2026)

Grain boundary segregation spectrum in basal-textured Mg alloys: From solute decoration to structural transition
di: Ganguly, Anumoy, et al.
Pubblicazione: (2024)

Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
di: Bystrenko, Oleksiy, et al.
Pubblicazione: (2025)

Frustrated metastable-to-equilibrium grain boundary structural transition in NbMoTaW due to segregation and chemical complexity
di: Geiger, Ian, et al.
Pubblicazione: (2023)

Grain boundary metastability controls irradiation resistance in nanocrystalline metals
di: El-Atwani, Osman, et al.
Pubblicazione: (2024)

Predicting co-segregation in multicomponent alloys with solute-solute interactions
di: Zhang, Zuoyong, et al.
Pubblicazione: (2026)

Radiation-induced segregation in dilute Fe-Cr: A rate-theory framework for the Cr enrichment-depletion transition at the grain boundary
di: Oplinger, Russell, et al.
Pubblicazione: (2026)

Grain boundary interstitial segregation in substitutional binary alloys
di: Zhang, Zuoyong, et al.
Pubblicazione: (2025)