Related papers: Solid-Liquid Phase Diagrams for Binary Metallic Al…
We consider generalized zero-temperature Glauber dynamics under partially synchronous updating mode for a one dimensional system. Using Monte Carlo simulations, we calculate the phase diagram and show that the system exhibits phase…
Polymorphic solids of the same chemical composition can have different atomic structures; in each polymorph atoms vibrate around a local potential energy minimum (LPEM). If transformations to other structures have sufficiently high enthalpy…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
The equilibrium conformations of a flexible permanent magnetic chain that consists of a sequence of linked magnetic colloidal nanoparticles with short-ranged Lennard-Jones attractive interactions (Stockmayer polymer) are thoroughly analysed…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Simulations of QCD with a finite chemical potential typically lead to a severe sign problem, prohibiting any standard Monte Carlo approach. Complex Langevin simulations provide an alternative to sample path integrals with oscillating weight…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
Computer simulations of the phenomenon of contact melting in binary alloys with chemical miscibility gap are performed on the basis of the phase field theory. Kinetics of the process is examined within the isothermal approximation, as a…
Recently, the Hilbert-Schmidt speed, as a special class of quantum statistical speed, has been reported to improve the interferometric phase in single-parameter quantum estimation. Here, we test this concept in the multiparameter scenario…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
Using realistic helium-helium and helium-graphite interactions and the path integral Monte Carlo method, we are able to identify the gas, superfluid liquid, commensurate-solid, and incommensurate-solid phases, and the coexistence regions…
Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb system, as well as a study of physical properties of Li-Pb…
The prediction of phase diagrams in the search for new phases is a complex and computationally intensive task. Density functional theory provides, in many situations, the desired accuracy, but its throughput becomes prohibitively limited as…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
Planar solidification from an undercooled melt has been considered using the phase-field model. The solute and the phase fields have been found in the limit of small impurity concentration. These solutions in the limit of vanishing velocity…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…