Related papers: Phase-field simulations of lithium dendrite growth…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
This work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its important implications for society,…
Soft porous materials, such as biological tissues and soils, are exposed to periodic deformations in a variety of natural and industrial contexts. The detailed flow and mechanics of these deformations have not yet been systematically…
We present and analyze new multi-species phase-field mathematical models of tumor growth and ECM invasion. The local and nonlocal mathematical models describe the evolution of volume fractions of tumor cells, viable cells (proliferative and…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
Diffuse interface models are widely used to describe evolution of multi-phase systems of different nature. Dispersed "inclusions", described by the phase field distribution, are usually three dimensional objects. When describing elastic…
We present a phase-field model for simulating the solid-state dewetting of anisotropic crystalline films on non-planar substrates. This model exploits two order parameters to trace implicitly the crystal free surface and the substrate…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
A mathematical model is developed to analyze the growth/decay rate of surface perturbations of an ultrathin metal film on an amorphous substrate (SiO_{2}). The formulation combines the approach of Mullins [J. Appl. Phys. v30, 77, 1959] for…
In this paper, we introduce the concept of Developmental Partial Differential Equation (DPDE), which consists of a Partial Differential Equation (PDE) on a time-varying manifold with complete coupling between the PDE and the manifold's…
Martensites are metastable phases, possessing a characteristic morphology, usually formed during a fast quench accross a structural transition. We attempt to understand these morphological features using a coarsegrained free energy…
Two-dimensional (2D) platinum diselenide (PtSe$_2$) has received significant attention for 2D transistor applications due to its high mobility. Here, using molecular beam epitaxy, we investigate the growth of 2D PtSe$_2$ on highly oriented…
Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates. An initially…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
We study the thermodynamic behavior of nonpolar liquid mixtures in the vicinity of curved charged objects, such as electrodes or charged colloids. For small enough charge on the object, or equivalently, small potential, the…
We study the linear stability of transient electrodeposition in a charged random porous medium, whose pore surface charges can be of any sign, flanked by a pair of planar metal electrodes. Discretization of the linear stability problem…
Soft metals like lithium and sodium play a critical role in battery technology owing to their high energy density. Texture formation by grain selection growth of soft metals during electrochemical processes is a crucial factor affecting…
Polycrystalline thin films can be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film-substrate interface. We develop a phase-field model to study the…
This work extends the hydro-mechanical phase-field fracture model to non-isothermal conditions with micromechanics based poroelasticity, which degrades Biot's coefficient not only with the phase-field variable (damage) but also with the…
We present calculations on the deformation of two- and three-layer electret systems. The electrical field is coupled with the stress-strain equations by means of the Maxwell stress tensor. In the simulations, two-phase systems are…