Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · 2411.00673

First-Principles Investigation of Grain Boundary Effects on Fluorine-Induced Initial Corrosion of NiCr Alloys

Hamdy Arkoub·Miaomiao Jin
View original source ↗Read source document ↗Export metadata ↓

Abstract

Chromium depletion at grain boundaries (GBs) due to selective attack is a critical issue in the molten salt corrosion of NiCr alloys. Despite the importance of GBs in this process from numerous experimental studies, most theoretical work has predominantly focused on fluorine interactions with idealized crystalline surfaces, neglecting the complexity of GB local environments. This study aims to bridge that gap by employing density functional theory (DFT) to investigate the atomic interactions and Cr dissolution mechanisms at GB in NiCr alloys under molten fluoride salt environments. Specifically, a $\Sigma$5(210)/(001) symmetrical tilt GB is constructed to explore the adsorption energies of fluorine on Ni(100) and Cr-doped Ni(100) surfaces. We find that fluorine exhibits a strong preference for binding at GB sites, with Cr doping amplifying this effect, leading to higher adsorption energies compared to bulk Ni surfaces. Fluorine bonding with Cr significantly alters the interaction between Cr-F complexes and Ni substrate, and the consequent dissolution barriers for Cr atoms; the formation of CrF$_3$ largely reduces the energy barrier for Cr dissolution. This work highlights the essential role of GBs in enhancing fluorine adsorption and accelerating Cr depletion, providing new insights into the mechanisms of early-stage corrosion in NiCr alloys.

Explore related subjects

cond-mat.mtrl-sci

Keep this discovery

BibTeXRIS

Hamdy Arkoub, Miaomiao Jin. 2024-11-01. First-Principles Investigation of Grain Boundary Effects on Fluorine-Induced Initial Corrosion of NiCr Alloys. https://doi.org/10.1016/j.commatsci.2025.113903

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Measuring chiral phonons

Chiral phonons are quantized vibrations where the atomic motion in a solid breaks improper rotation symmetries. In many cases, chiral phonons possess angular momenta and are therefore selective to circularly polarized light. Both fundamental and applied research efforts on chiral phonons have been gaining increasing attention owing to their importance in a variety of fields including spintronics, spin-selective chemical reactions, thermal transport, quantum information processing and biosensing, where the bi-directional spin-lattice coupling enabled by chiral phonons can be harnessed in new ways, and potentially lead to new functionalities. Thus far, the studies of chiral phonons across diverse materials platforms have evolved largely independently within these fields, but the experimental techniques are often interrelated. In this perspective, we present a detailed description, as well as advantages and disadvantages of the current approaches for experimentally measuring chiral phonons in chiral and achiral materials. We conclude with a discussion of new methods for measuring chiral phonons. Ultimately, this work seeks to offer an experimental guide for systematically investigating the properties of chiral phonons in various materials systems and applications.

cond-mat.mtrl-sci↗
arXiv2026

A model of grain growth in UN integrating molecular dynamics, phase-field modeling, and uncertainty quantification

Grain growth kinetics and grain-boundary (GB) properties in uranium mononitride (UN) are investigated through an integrated multiscale framework combining molecular dynamics (MD), phase-field modeling, and surrogate-assisted uncertainty quantification. MD simulations yield GB energies for 27 symmetric tilt boundaries from 0--2000~K, which are consistent with available DFT values. The average GB energy is nearly temperature-independent below 1000~K and increases at higher temperatures. A mechanistic pore-drag model applied to the only available grain growth dataset for actinide nitrides yields a mobility reduction factor of $s \approx 0.93$--$0.99$, statistically indistinguishable from unity, confirming that pore drag is negligible under the experimental conditions. The intrinsic GB mobility is therefore extracted directly from the effective mobility, yielding $M_0 = 2.05\times10^{-15}$~m$^4$/(J$\cdot$s) and $Q_M = 0.89$~eV. Phase-field simulations conducted from 1500--2000~K confirm normal curvature-driven grain growth, with grain size distributions converging to the Hillert-like form. A surrogate-assisted global sensitivity analysis---combining principal component analysis, Gaussian process regression, and Sobol decomposition---reveals that the mobility prefactor $M_0$ dominates output variance at all times, followed by the activation energy $Q_M$, while the GB energy $\gamma$ contributes minimally. These results establish the first quantitative grain growth framework for UN and identify the reduction of uncertainty in $M_0$ and $Q_M$ as the highest-priority target for future experimental efforts.

cond-mat.mtrl-sci↗
arXiv2026

Silicon Solar Cell Design for >30% Efficiency via Singlet Fission

Singlet fission (SF) materials convert high-energy photons into multiple charge carriers, providing a route to exceed the efficiency limits of single-junction silicon solar cells without many of the complexities of multi-junction tandem designs. Following the first demonstration of an SF-enhanced silicon solar cell in 2025, there is a need to understand how SF materials can be effectively integrated into high-efficiency industrial silicon devices and translated from proof of concept to a manufacturable technology. Using coupled optical and electrical simulations, we assess the efficiency potential of several industrially relevant silicon cell architectures combined with SF materials. Interdigitated back-contact (IBC) cells offer the greatest potential for improvement due to unrestricted front-surface access and can achieve efficiencies exceeding 33%. However, performance is highly sensitive to front-surface passivation quality. Appropriate silicon design, particularly controlled surface doping and fixed interfacial charge, can mitigate recombination losses and relax passivation requirements for ultra-thin exciton-transfer layers.

cond-mat.mtrl-sci↗