Copertina

Intrinsic ductility enhancement in Mg alloys elucidated via large-scale ab-initio calculations

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Das, Sambit, Gavini, Vikram
Natura:	Preprint
Pubblicazione:	2026
Soggetti:	Materials Science
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory
di: Subramanian, Vishal, et al.
Pubblicazione: (2024)

Charge control of semiconductor surfaces as elucidated by ab initio calculations a review
di: Krukowski, Stanisław, et al.
Pubblicazione: (2025)

Quasicrystal bulk and surface energies from density functional theory
di: Baek, Woohyeon, et al.
Pubblicazione: (2024)

Spin-split collinear antiferromagnets: a large-scale ab-initio study
di: Guo, Yaqian, et al.
Pubblicazione: (2022)

Accelerating ab initio melting property calculations with machine learning: Application to the high entropy alloy TaVCrW
di: Zhu, Li-Fang, et al.
Pubblicazione: (2024)

Autonomous materials search using machine learning and ab initio calculations for L10-FePt-based quaternary alloys
di: Iwasaki, Yuma, et al.
Pubblicazione: (2024)

A general-purpose neural network potential for Ti-Al-Nb alloys towards large-scale molecular dynamics with ab initio accuracy
di: Zhao, Zhiqiang, et al.
Pubblicazione: (2024)

An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene
di: Wang, Yangshuai, et al.
Pubblicazione: (2025)

Intrinsic (non)-Gilbert damping in magnetic insulators calculated from a minimal model and \textit{ab initio} spin Hamiltonians
di: Shumilin, Andrei, et al.
Pubblicazione: (2026)

Efficient GW calculations for metals from an accurate ab initio polarizability
di: Sesti, Giacomo, et al.
Pubblicazione: (2025)

Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations
di: Shen, Xiao, et al.
Pubblicazione: (2024)

Nano-size nature of the $α$-FAPbI$_3$ by means of large-scale ab initio simulations
di: Carnevali, Virginia, et al.
Pubblicazione: (2024)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
di: Amblard, David, et al.
Pubblicazione: (2023)

Accurate ab initio modeling of solid solution strengthening in high entropy alloys
di: Moitzi, Franco, et al.
Pubblicazione: (2022)

Enhancing ab initio diffusion calculations in materials through Gaussian process regression
di: Fattahpour, Seyyedfaridoddin, et al.
Pubblicazione: (2023)

Composition-dependent ultrafast luminescence in Cu-Ni alloys: Combined experimental and ab initio study
di: Suemoto, Tohru, et al.
Pubblicazione: (2025)

Polarization spontaneous and piezo: fundamentals and their implementation in ab initio calculations
di: Strak, Pawel, et al.
Pubblicazione: (2024)

The phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach
di: Zeng, Cheng, et al.
Pubblicazione: (2023)

Effect of substitution La by Mg on electrochemical and electronic properties in La$_{2-x}$Mg$_x$Ni$_7$ alloys: a combined experimental and ab initio studies
di: Werwiński, Mirosław, et al.
Pubblicazione: (2025)

Accelerating the prediction of stacking fault energy by combining ab initio calculations and machine learning
di: Linda, Albert, et al.
Pubblicazione: (2024)

Microstructural origin of the simultaneous enhancements in strength and ductility of a nitrogen-doped high-entropy alloy
di: Wu, Xiaoxiang, et al.
Pubblicazione: (2026)

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
di: Gu, Qiangqiang, et al.
Pubblicazione: (2023)

Insights into the adhesion and delamination strength of carbon films on metals by high-throughput ab initio calculations
di: Damiani, Elisa, et al.
Pubblicazione: (2025)

Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations
di: Koutná, Nikola, et al.
Pubblicazione: (2024)

Electro-optic properties from ab initio calculations in two-dimensional materials
di: Jiang, Zhijun, et al.
Pubblicazione: (2024)

Optical properties of emeraldine salt polymers from ab initio calculations: comparison with recent experimental data
di: Colle, Renato, et al.
Pubblicazione: (2025)

Hydrogen diffusion in ceria: solid state NMR, combined scattering and spectroscopic studies, and ab initio calculations
di: Zhu, Zhichao, et al.
Pubblicazione: (2025)

Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
di: Kreuzer, Lucas P., et al.
Pubblicazione: (2024)

Observation of pseudogap in Cr_{1-x}Y_xN magnetic alloy and its impact on the Seebeck coefficient by ab-initio calculations
di: Leon-Pinzon, Luis Felipe, et al.
Pubblicazione: (2025)

DeePAW: A universal machine learning model for orbital-free ab initio calculations
di: Su, Tianhao, et al.
Pubblicazione: (2026)

Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
di: Nakano, Kousuke, et al.
Pubblicazione: (2023)

Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
di: Chaudhary, Vikrant, et al.
Pubblicazione: (2023)

Optical lineshapes of the C-center in silicon from ab initio calculations: Interplay of localized modes and bulk phonons
di: Silkinis, Rokas, et al.
Pubblicazione: (2024)

Fast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method
di: Ramakrishnan, Kartick, et al.
Pubblicazione: (2024)

Understanding electronic excited states in BiFeO$_3$ via ab initio calculations and symmetry analysis
di: Kshirsagar, Aseem Rajan, et al.
Pubblicazione: (2024)

Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
di: Dai, Zhenbang, et al.
Pubblicazione: (2025)

Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
di: Xu, Xiang, et al.
Pubblicazione: (2026)

Hydrogen modes in KH$_2$PO$_4$ under pressure from ab initio calculation and inelastic neutron scattering
di: Abalmasov, V. A., et al.
Pubblicazione: (2025)

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
di: Hellgren, Maria, et al.
Pubblicazione: (2022)

Magnetic properties of Cr$_8$ and V$_8$ molecular rings from ab initio calculations
di: Stocco, Elia, et al.
Pubblicazione: (2025)