Related papers: Phase-field simulations of solidification in binar…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
We present a theoretical and computational model for the behavior of a porous solid undergoing two interdependent processes, the finite deformation of a solid and species migration through the solid, which are distinct in bulk and on…
A thermodynamically consistent phase-field model is introduced for simulating motion and shape transformation of vesicles under flow conditions. In particular, a general slip boundary condition is used to describe the interaction between…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
Many engineering applications of Shape Memory Alloys (SMAs) involve passing back and forth through phase transformation many times. Repeated phase transformation develops permanent deformations originating from the significant distortion…
In this paper, electrothermal field phenomena in electronic components are considered. This coupling is tackled by multiphysical field simulations using the Finite Integration Technique (FIT). In particular, the design of bonding wires with…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
Phase-field simulation (PFS) have revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on solution of a (set) of Ginzburg-Landau equations for a…
We present a new phase-field model of solidification which allows efficient computations in the regime when interface kinetic effects dominate over capillary effects. The asymptotic analysis required to relate the parameters in the…
. This study is devoted in the search of a model describing the best possible liquid and solid phases of the systems Cd-Te, Hg-Te, and Cd-Hg-Te. For the liquid phases, we used the model of Sub-regular Associated Solution (S.A.S).…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
Nano-scale eutectics, such as rapid solidified Al-Si, exhibit enhanced yield strength and strain hardening but plasticity is limited by cracking of the hard phase (Si). Mechanisms that may suppress cracking and enable plastic co-deformation…
A phase field theory of polycrystalline solidification is presented that is able to describe the nucleation and growth of anisotropic particles with different crystallographic orientation in three dimensions. As opposed with the…
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that…
The surface phase behavior of binary mixtures of colloidal hard rods in contact with a solid substrate (hard wall) is studied, with special emphasis on the region of the phase diagram that includes the smectic A phase. The colloidal rods…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
An embedded-domain phase-field formalism is used for studying phase transformation pathways in bimetallic nanoparticles (BNPs). Competition of bulk and surface-directed spinodal decomposition processes and their interplay with capillarity…
The phase field model is a widely used mathematical approach for describing crack propagation in continuum damage fractures. In the context of phase field fracture simulations, adaptive finite element methods (AFEM) are often employed to…
Extending previous work [T. Pusztai, L. R\'atkai, A. Sz\'all\'as, and L. Gr\'an\'asy, Phys. Rev. E {\bf 87}, 032402 (2013)], we have studied the formation of eutectic dendrites in a model ternary system within the framework of the…