Copertina

Defect energy formalism for CALPHAD thermodynamics of dilute point defects: Theory

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Movaffagh, Amir M. Orvati, Adekoya, Adetoye, Kadkhodaei, Sara
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Materials Science
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework
di: Adetoye H. Adekoya, et al.
Pubblicazione: (2024)

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

Leveraging Large Language Models to Address Data Scarcity in Machine Learning: Applications in Graphene Synthesis
di: Biswajeet, Devi Dutta, et al.
Pubblicazione: (2025)

Analytical Gradient-Based Optimization of CALPHAD Model Parameters
di: Kunselman, Courtney, et al.
Pubblicazione: (2025)

Revisiting thermodynamics in (LiF, NaF, KF, CrF2)-CrF3 by first-principles calculations and CALPHAD modeling
di: Gong, Rushi, et al.
Pubblicazione: (2024)

Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
di: Davariashtiyani, Ali, et al.
Pubblicazione: (2024)

Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis
di: Lin, Shuang, et al.
Pubblicazione: (2024)

How Can Machine Learning Accelerate CALPHAD Free Energy Modeling?
di: Shen, Chen, et al.
Pubblicazione: (2026)

SPEA -- an analytical thermodynamic model for defect phase diagram
di: Yang, Jing, et al.
Pubblicazione: (2024)

First-principles prediction of point defect energies and concentrations in the tantalum and hafnium carbides
di: Khatri, I., et al.
Pubblicazione: (2024)

Imperfections are not 0 K: free energy of point defects in crystals
di: Mosquera-Lois, Irea, et al.
Pubblicazione: (2023)

Temperature-dependent discovery of BCC refractory multi-principal element alloys: Integrating deep learning and CALPHAD calculations
di: Shargh, A. K., et al.
Pubblicazione: (2024)

Structure and thermodynamics of defects in Na-feldspar from a neural network potential
di: Gorfer, Alexander, et al.
Pubblicazione: (2024)

Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu-W system
di: Pan, Jiahao, et al.
Pubblicazione: (2024)

Role of defects in the thermodynamic stability of grain boundary phases at asymmetric tilt boundaries in copper
di: Pemma, Swetha, et al.
Pubblicazione: (2026)

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)

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

MaterialsMap: A CALPHAD-Based Tool to Design Composition Pathways through feasibility map for Desired Dissimilar Materials, demonstrated with RSW Joining of Ag-Al-Cu
di: Sun, Hui, et al.
Pubblicazione: (2024)

Muonium as a probe of point defects in type-Ib diamond
di: Yokoyama, K., et al.
Pubblicazione: (2025)

Accelerating CALPHAD-based Phase Diagram Predictions in Complex Alloys Using Universal Machine Learning Potentials: Opportunities and Challenges
di: Zhu, Siya, et al.
Pubblicazione: (2024)

First-principles finite-size correction schemes for point defects of Cu$_3$N
di: Reyes, Abdul M., et al.
Pubblicazione: (2026)

Nature of point defects in bulk hexagonal diamond
di: Zhu, Ling, et al.
Pubblicazione: (2026)

Photoinduced charge injection from shallow point defects in diamond into water
di: Xu, Kang, et al.
Pubblicazione: (2024)

Machine-learning structural reconstructions for accelerated point defect calculations
di: Mosquera-Lois, Irea, et al.
Pubblicazione: (2024)

Advances in Quantum Defect Embedding Theory
di: Chen, Siyuan, et al.
Pubblicazione: (2025)

Amending CALPHAD databases using a neural network for predicting mixing enthalpy of liquids
di: Vincely, Clement, et al.
Pubblicazione: (2025)

Elucidating the impact of point defects on the structural, electronic, and mechanical behaviour of chromium nitride
di: Bhattacharjee, Barsha, et al.
Pubblicazione: (2025)

Construction and Tuning of CALPHAD Models Using Machine-Learned Interatomic Potentials and Experimental Data: A Case Study of the Pt-W System
di: Kunselman, Courtney, et al.
Pubblicazione: (2025)

Surface adsorption at the thermodynamic limit using periodic DLPNO-MP2 theory: A study of CO on MgO at dilute and dense coverages
di: Zhu, Andrew, et al.
Pubblicazione: (2025)

Defect-tolerant electron and defect-sensitive phonon transport in quasi-2D conjugated coordination polymers
di: Un, Hio-Ieng, et al.
Pubblicazione: (2024)

Nature of point defects in monolayer MoS2 and the MoS2/(111)Au heterojunction
di: Anvari, Roozbeh, et al.
Pubblicazione: (2024)

Review of point defect structures in hexagonal close packed metals and across the Periodic Table
di: Warwick, Andrew Ralph, et al.
Pubblicazione: (2025)

Interface and Thermophysical Properties of R32 Refrigerant
di: Adekoya-Olowofela, Abibat, et al.
Pubblicazione: (2025)

Local electronic structure of dilute hydrogen in $β$-MnO$_{2}$
di: Okabe, H., et al.
Pubblicazione: (2024)

Defect thermodynamics of orthorhombic Ba$_2$In$_2$O$_5$: First-principles calculations on the role of oxygen dumbbell interstitials
di: Sciotto, Rachele, et al.
Pubblicazione: (2025)

Interface Energy and Phase Transformations: A Comparative Analysis of Cahn-Hilliard and CALPHAD-based Models in Ternary Substitutional Alloys
di: Flachberger, Wolfgang, et al.
Pubblicazione: (2024)

Isotope substitution and polytype control for point defects identification: the case of the ultraviolet color center in hexagonal boron nitride
di: Plo, J., et al.
Pubblicazione: (2024)

Role of native point defects and Hg impurities in the electronic properties of Bi$_4$I$_4$
di: Cassemiro, Gustavo H., et al.
Pubblicazione: (2024)

Dislocation-point defect interaction on plasticity across the length scale in SrTiO3
di: Okafor, Chukwudalu, et al.
Pubblicazione: (2025)

Electric field manipulation of magnetization in an insulating dilute ferromagnet through piezoelectromagnetic coupling
di: Sztenkiel, D., et al.
Pubblicazione: (2024)