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We discuss the phase structure of QCD for $N_f=2$ and $N_f=2+1$ dynamical quark flavours at finite temperature and baryon chemical potential. It emerges dynamically from the underlying fundamental interactions between quarks and gluons in…
Alloying is a successful strategy for tuning the phases and properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs). To accelerate the synthesis of new TMDC alloys, we present a method for generating…
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…
We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct…
Current status of theoretical researches on the QCD phase diagram at finite temperature and baryon chemical potential is reviewed with special emphasis on the origin of various phases and their symmetry breaking patterns. Topics include;…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
Using an interface displacement model derived from a microscopic density functional theory we investigate thin liquidlike wetting layers adsorbed on flat substrates with an embedded chemical heterogeneity forming a stripe. For a wide range…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene…
Based on the idea of maintaining physical diffuse interface kinetics, enhancing interfacial diffusivity has recently provided a new direction for quantitative phase-field simulation at microstructural length and time scale. Establishing a…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
In a recent work [1] we presented results for the Bose-Fermi-Hubbard model (BFHM) in the limit of ultrafast fermions. The present work gives an overview over the used methods and an deeper insight into the implications arising from the…
I discuss a proposed phase diagram of the cuprate superconductors as a function of temperature, carrier concentration, and a strong magnetic field perpendicular to the layers. I show how the phase diagram gives a unified interpretation of a…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
Several aspects of the theory of the coexistence of phases and equilibrium forms are discussed. In section 1, the problem is studied from the point of view of thermodynamics. In section 2, the statistical mechanical theory is introduced. We…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…