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The miscibility of Au and Li exhibits a potential application as an adhesion layer and electrode material in secondary batteries. Here, to explore alloying properties, we constructed a neural network potential (NNP) of Au-Li binary systems…
We further develop a recently introduced phase-field model of rapid alloy solidification [Ji et al., PRL 2023]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
We identify a possible mechanism of the plasmon instabilities in periodically gated two-dimensional electron systems with a modulated electron density (plasmonic crystals) under direct current. The instability occurs due to the amplified…
In this article, we combine casting experiments and quantitative simulations to present a novel multiscale modeling approach to predict local primary dendritic spacings in metallic alloys solidified in conditions relevant to industrial…
Nanoscale particles embedded in a metallic matrix are of considerable interest as a route towards identifying and tailoring material properties. We present a detailed investigation of the electronic structure, and in particular the Fermi…
Zinc alloys have emerged as promising candidates for biodegradable materials due to their remarkable biocompatibility and favorable mechanical characteristics. The incorporation of alloying elements plays an essential role in advancing the…
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…
We study the formation of nanostructures with alternating stripes composed of bulk-immiscible adsorbates during submonolayer heteroepitaxy. We evaluate the influence of two mechanisms considered in the literature: (i) strain relaxation by…
Structure is the most distinctive feature of nanoporous metals. The intricate maze of rounded shapes, where ligaments and pores run after each other disorderly, strikes imagination no less than it imparts properties that, tuned by size…
Most of the commercially important alloys are multicomponent, producing multiphase microstructures as a result of processing. When the coexisting phases are elastically coherent, the elastic interactions between these phases play a major…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
Coherent misfitting precipitates in elastically stressed media such as $\gamma \prime$ particles in nickel-based super-alloys show various splitting patterns such as doublets, quartets, or octets due to their misfit strain energy. While it…
Modeling microstructural evolution at large strains requires mechanical formulations that remain thermodynamically consistent while capturing significant lattice rotations and transformation-induced stresses. However, most existing…
We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been…
Accurate models of precipitation kinetics are essential to control and design structural materials. These models are highly sensitive to the thermodynamic description of precipitates. We use atomistic simulations of a model Fe-Cr system to…
We develop a generalized grand canonical potential for the ballistic nonequilibrium electron distribution in a metal nanowire with a finite applied bias voltage. Coulomb interactions are treated in the self-consistent Hartree approximation,…
A multiscale (micro-to-macro) analysis is proposed for the prediction of the finite strain behavior of composites with hyperelastic constituents and embedded localized damage. The composites are assumed to possess periodic microstructure…
The local elastic properties of strongly disordered host material are investigated using the theory of correlated random matrices. A significant increase in stiffness is shown in the interfacial region, which thickness depends on the…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…