Related papers: Solid-Liquid Phase Diagrams for Binary Metallic Al…
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical…
Phase transformations can be difficult to characterize at the microscopic level due to the inability to directly observe individual atomic motions. Model colloidal systems, by contrast, permit the direct observation of individual particle…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…
Critical properties of the generalized spin-S magnetic binary alloys represented by $A_{c}B_{1-c}$ have been investigated within the framework of EFT. By inspecting the evolution of the phase diagrams with the concentration for several spin…
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
Multicanonical ensemble sampling simulations have been performed to calculate the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix generated through diffusion limited cluster aggregation. The study of the system at…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We evaluate the phase diagram of the ``BKS'' potential [Van Beest, Kramer and van Santen, Phys. Rev. Lett. 64, 1955 (1990)], a model of silica widely used in molecular dynamics (MD) simulations. We conduct MD simulations of the liquid, and…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Phase diagrams of fully ionized binary ionic mixtures are considered within the framework of the linear mixing formalism taking into account recent advances in understanding quantum one-component plasma thermodynamics. We have followed a…
The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes were investigated. Structural and mechanical…