arXiv subjects

Yanzhou Ji

Publications and source records attributed to Yanzhou Ji.

8 recordsLinked to original sources

arXiv2026

Effect of Stress and Surface Roughness on Electrodeposition in All-Solid-State Batteries: A Computational Investigation

All-solid-state batteries (ASSBs) promise high energy density and enhanced safety, but their development is hindered by instability and incompatibility at solid-solid interfaces. In Li-metal ASSBs, lithium penetration occurs despite stiff ceramic electrolytes via grain boundaries, often initiated by minor Li/SE interfacial irregularities. Here we introduce a two-dimensional continuum model with electro-chemo-mechanical coupling to investigate interfacial current distribution in Li ASSBs with surface-roughened argyrodite electrolyte under stack pressures and applied current density. Our theoretical analysis and simulation studies highlight the critical role of mechanical stress in interfacial current distribution. We find that prominent stress variations around elongated surface protrusions are the key to nonuniform Li deposition, without which Li deposition becomes uniform even on a rough surface. Moreover, our parametric study elucidates that stress effects dominate the overpotential and current distribution under low interfacial current density to exchange current density ratios, otherwise the high interfacial resistance due to surface-roughness-induced interfacial area becomes dominant. With these insights, we also discuss the potential of engineering artificial interlayers to modulate interfacial current distributions, offering guidance for improving the long-term performance and reliability of ASSBs.

cond-mat.mtrl-sci↗

arXiv2026

A General Model of Interfacial Chemical Equilibrium in Phase-Field Method

We report a new approach to interfacial equilibria among multiple solution phases in the phase-field method. It employs auxiliary non-conserved variables to describe the composition differences among different phases, and their temporal evolution is driven by the differences among different chemical diffusional potentials. It is reduced to the Wheeler-Boettinger-McFadden (WBM) model of equal interfacial chemical compositions and to the Kim-Kim-Suzuki (KKS) model of equal interfacial chemical diffusion potentials as two limiting cases. It can directly incorporate thermodynamic databases without any further approximations and simplifications. It is generally applicable to a wide range of problems involving composition evolution and chemical equilibria, including processes such as interdiffusion between two ordered phases not sharing any common composition range, which would pose difficulty to the existing treatments using WBM and KKS models.

cond-mat.mtrl-sci↗

arXiv2026

Phase-field modeling of TiO2 nanocarving via reaction with hydrogen-bearing gas

TiO2 nanocrystals can be fabricated by carving the TiO2 bulk polycrystals using reductive H2-bearing gases, yielding single-crystal [001] nanowire arrays. However, the origin of the strongly anisotropic nanowire morphology during nanocarving remains largely unexplored. In this study, we formulate a 2-D phase-field model to investigate the TiO2 morphology evolution during nanocarving processes. The model incorporates TiO2 reduction reaction, Ti3+ diffusion, and anisotropies in surface energy, diffusivity and reaction rate. Through systematic simulations in both single- and poly-crystals, we elucidate the roles of different anisotropy factors in nanocrystal morphologies at different carving stages, identifying the strong reaction rate anisotropy as the dominant factor for experimentally observed nanowire morphologies. We further explore the effect of grain misorientation angle, generating a nanocarving morphology map to guide grain orientation control. This study provides insights into microstructure evolution mechanisms during nanocarving and guidances for related microstructure control.

cond-mat.mtrl-sci↗

arXiv2026

Phase-Field Simulation of Dendrite Evolution in All-Solid-State Sodium Batteries during Cycling

Dendrite growth during cycling remains a critical challenge for all-solid-state batteries (SSBs), limiting the full realization of their inherent safety and high energy density. In particular, the mechanisms of continuous dendrite penetration during charge-discharge cycling remain poorly understood and are difficult to characterize experimentally. This study applies a phase-field model, informed by density functional theory calculations, to rationalize and visualize the dendrite penetration behaviors during cycling in sodium (Na) SSBs with pure Na or Na-Sb alloy anodes and polycrystalline Na$_3$SbS$_4$ electrolyte. We show that dendrite stripping is intrinsically asymmetric with respect to plating due to grain boundary geometry, leading to the formation of isolated Na metal that persists between cycles. This residual Na metal becomes kinetically stabilized at grain-boundary junctions and is readily reactivated during subsequent plating, thereby accelerating and amplifying dendrite penetration. We further investigate the effects of applied voltage, solid-electrolyte microstructure, and anode chemistry on this phenomenon. These findings establish isolated Na metal as a key contributor for continued dendrite propagation in Na SSBs and provide design principles for stabilizing anode/electrolyte interfaces in Na SSBs.

cond-mat.mtrl-sci↗

arXiv2025

Phase-Field Model of Solution and Stoichiometric Phases with Molar Volume Difference

Phase-field models have proven indispensable for deciphering the microstructure complexities inherent in multicomponent systems. The confluence of varying phase molar volumes presents unique challenges. Understanding the impact of molar volume differences on multiphase systems is of crucial significance, as it directly influences the system's thermodynamic and kinetic behavior, as well as resulting phase morphologies and distributions. In this study, we developed a phase-field model of solution and stoichiometric phases that can account for the molar volume differences. With the phase molar volumes taken from existing CALPHAD thermodynamic databases, we quantitatively investigated how the different molar volume settings would influence the growth rate and morphologies of stoichiometric $\theta^\prime$-\ce{Al2Cu} and $\beta$-\ce{Al140Mg89} precipitates in Al-based alloys. We anticipate that this approach can be applied to various materials systems with phase- and composition-dependent molar volumes for more accurate phase-field predictions.

cond-mat.mtrl-sci↗

arXiv2024

Identifying Independent Components and Internal Process Order Parameters in Nonequilibrium Multicomponent Nonstoichiometric Compounds

In CALPHAD-type thermodynamic databases, nonstoichiometric compounds are typically described by sublattice models where the sublattice site fractions represent the occupation probability of different atomic, ionic or defect species on different sublattices. Here, we develop a general procedure and corresponding linear algebra tools for converting the sublattice site fractions to a combination of independent component compositions and internal process order parameters describing the extent of internal atomic exchange, electronic redox and defect generation reactions. We apply them to a number of nonstoichiometric phases in thermodynamic databases and literature. The general procedure can be applied to constructing thermodynamic databases in terms of internal process order parameters for nonstoichiometric phases in multicomponent systems such as high-entropy oxides and alloys, which can be utilized to model their kinetics of nonequilibrium processes and microstructure evolution.

cond-mat.mtrl-sci↗

arXiv2020

A Thermochemical Database from High-throughput First-Principles Calculations and Its Application to Analyzing Phase Evolution in AM-fabricated IN718

A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf, La, Mn, Mo, N, Nb, O, P, Re, Ru, S, Si, Ta, Ti, V, W, Y, and Zr, providing thermochemical data largely unavailable from existing experiments. The database can be employed to predict the equilibrium phase compositions and fractions at a given temperature and an overall chemical composition directly from first-principles by minimizing the chemical potential. It is applied to the additively manufactured nickel-based IN718 superalloy to analyze the phase evolution with temperature. In particular, we successfully predicted the formation of L1$_0$-FeNi, $γ'$-Ni$_3$(Fe,Al), $α$-Cr, $γ$-Ni$_3$(Nb,Mo), $γ''$-Ni$_3$Nb , and $η$-Ni$_3$Ti at low temperatures, $γ'$-Ni$_3$Al, $δ$-Ni$_3$Nb, $γ''$-Ni$_3$Nb, $α$-Cr, and $γ$-Ni(Fe,Cr,Mo) at intermediate temperatures, and $δ$-Ni$_3$Nb and $γ$-Ni(Fe,Cr,Mo) at high temperatures in IN718. These predictions are validated by EDS mapping of compositional distributions and corresponding identifications of phase distributions. The database is expected to be a valuable source for future thermodynamic analysis and microstructure prediction of alloys involving the 26 elements.

cond-mat.mtrl-sci↗

arXiv2017

Three-dimensional vortex structures and dynamics in hexagonal manganites

Hexagonal manganites REMnO3 (RE, rare earths) have attracted significant attention due to their potential applications as multiferroic materials and the intriguing physics associated with the topological defects. The two-dimensional (2D) and 3D domain and vortex structure evolution of REMnO3 is predicted using the phase-field method based on a thermodynamic potential constructed from first-principles calculations. In 3D spaces, vortex lines show three types of topological changes, i.e. shrinking, coalescence, and splitting, with the latter two caused by the interaction and exchange of vortex loops. Compared to the coarsening rate of the isotropic XY model, the six-fold degeneracy gives rise to negligible differences with the vortex-antivortex annihilation controlling the scaling dynamics, whereas the anisotropy of interfacial energy results in a deviation. The temporal evolution of domain and vortex structures serves as a platform to fully explore the mesoscale mechanisms for the 0-D and 1-D topological defects.

cond-mat.mtrl-sci↗