Related papers: Chemo-mechanics in alloy phase stability
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
An efficient Monte Carlo method is extended to evaluate directly domain-wall free-energy for randomly frustrated spin systems. Using the method, critical phenomena of spin-glass phase transition is investigated in 4d +/-J Ising model under…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
Due to their aperiodic nature, quasicrystals are one of the least understood phases in statistical physics. One significant complication they present in comparison to their periodic counterparts is the fact that any quasicrystal can be…
The physics of solid tumor growth can be considered at three distinct size scales: the tumor scale, the cell-extracellular matrix (ECM) scale and the sub-cellular scale. In this paper we consider the tumor scale in the interest of…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
The influence of finite system size on the free energy of a spherical particle floating at the surface of a sessile droplet is studied both analytically and numerically. In the special case that the contact angle at the substrate equals…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Hydrodynamic equations are used to identify the final state reached by a freely evolving granular gas above but close to its shear instability. The theory predicts the formation of a two bands shear state with a steady density profile.…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
We present the results of a systematic study using the density functional theory (within the local density approximation) of the effects of biaxial strain and composition on the self-diffusion of Si and Ge in SiGe alloys diffusing by a…
We re-explore the kinetics of spinodal decomposition in off-critical polymer blends through numerical simulations of the Cahn-Hilliard equation with the Flory-Huggins-De Gennes free energy functional. Even in the absence of thermal noise,…
We use computer simulations to investigate the stability of a two-component polymer brush de-mixing on a curved template into phases of different morphological properties. It has been previously shown via molecular dynamics simulations that…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
We compute higher order contributions to the free energy of noncommutative quantum electrodynamics at a nonzero temperature $T$. Our calculation includes up to three-loop contributions (fourth order in the coupling constant $e$). In the…