First-principles thermodynamic modeling for the Al-nb-ni ternary system DOI Creative Commons
Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda

и другие.

Science and Technology of Advanced Materials Methods, Год журнала: 2024, Номер 4(1)

Опубликована: Окт. 23, 2024

In CALPHAD methodology, used for thermodynamic database construction, the first-principles calculations based on density functional theory have increasingly become important tool to provide an input data assessing database. As advancement in computational power, it is evident that has integral part determining properties of phases within multi-component system than time consuming and costly experimental procedures. The alloys development process can be significantly accelerated, especially complex systems. With both end-members descriptions interaction parameters, Al-Nb-Ni ternary construction rapidly established. Without relying any solid-state phases, exhibits most features comparing with phase diagram

Язык: Английский

Effect of Solute-Solute Interactions on Diffusion in Nickel-Based Substitutional Solid Solutions DOI

Najla Zulfikar,

Shailendra Kumar Verma, S. Mridha

и другие.

Journal of Alloys and Compounds, Год журнала: 2025, Номер unknown, С. 181149 - 181149

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
The Interfacial Structure and Bonding Properties of the Al(111)/CrB2(0001) Interface: Insights for Advanced Al-Based Composites DOI Creative Commons
Jingwen Sun, Mingjie Wang, Ben Wang

и другие.

Nanomaterials, Год журнала: 2025, Номер 15(7), С. 529 - 529

Опубликована: Март 31, 2025

This research focuses on the structural and bonding characteristics of Al(111)/CrB2(0001) interface, aiming to clarify adhesion mechanisms CrB2 coatings aluminum composites. Utilizing first-principles calculations grounded in density functional theory (DFT), we systematically examined interfacial properties both clean doped systems. And key aspects such as binding energy, electron distribution, chemical types were thoroughly evaluated. The results demonstrate that Cr-terminated HCP stacking arrangement at interface achieves maximum work minimal energy. is primarily due strong covalent interactions between Al-p Cr-p orbitals, which contribute exceptional strength stability. Furthermore, incorporation Fe, Mg, Mn not only markedly improves working but also effectively lowers energy for configuration. phenomenon significantly enhances overall performance Al/CrB2 system. Conversely, addition Cu, Zn, Si leads an increase negatively impacting quality. Analysis energies revealed a consistent trend among elements: Fe > Mg Zn Cu. These findings offer valuable guidance design optimization Al-based surface with improved performance.

Язык: Английский

Процитировано

0
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios DOI
Dong-Ju Chu, Chanhee Park, Joonho Lee

и другие.

Calphad, Год журнала: 2024, Номер 87, С. 102743 - 102743

Опубликована: Сен. 10, 2024

Язык: Английский

Процитировано

1
First-principles thermodynamic modeling for the Al-nb-ni ternary system DOI Creative Commons
Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda

и другие.

Science and Technology of Advanced Materials Methods, Год журнала: 2024, Номер 4(1)

Опубликована: Окт. 23, 2024

In CALPHAD methodology, used for thermodynamic database construction, the first-principles calculations based on density functional theory have increasingly become important tool to provide an input data assessing database. As advancement in computational power, it is evident that has integral part determining properties of phases within multi-component system than time consuming and costly experimental procedures. The alloys development process can be significantly accelerated, especially complex systems. With both end-members descriptions interaction parameters, Al-Nb-Ni ternary construction rapidly established. Without relying any solid-state phases, exhibits most features comparing with phase diagram

Язык: Английский

Процитировано

0