相关论文: Observing and modeling the sequential pairwise rea…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
In a companion paper, we put forth a thermodynamic model for complex formation via a chemical reaction involving multiple macromolecular species, which may subsequently undergo liquid-liquid phase separation and a further transition into a…
Thermodynamic multi-component solution solidification approach to liquid-to-glass transition is proposed and actual mechanisms underlying vitrification, other than viscous slowdown, are identified. Due to polydisperse aggregation in liquid…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Simulation of 'hybrid' superconductors of 3d-, 4d- and 5d-transition elements consisting of two different superconducting fragments located between positively charged ions planes - B'O2 oxide planes and B2C2 intermetallic layers - has been…
The dispersal phase of planet-forming disks via winds driven by irradiation from the central star and/or magnetic fields in the disk itself is likely to play an important role in the formation and evolution of planetary systems. Current…
We investigate the chemical evolution of a collapsing core that starts from a hydrostatic core and finally form a low-mass protostar. New multiphase gas-grain models that include bulk diffusion and photon penetration are simulated by the…
The oxygenation process at constant temperature of YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) was systematically investigated in the temperature range from 300 $^o$C to 800 $^o$C. With this purpose, fully deoxygenated powder samples was exposed to…
Defects in high temperature superconductors such as YBa$_2$Cu$_3$O$_7$ (YBCO) critically influence their superconducting behavior, as they substantially degrade or even suppress superconductivity. With the renewed interest in cuprates for…
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with…
Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here we develop and use an unsupervised machine learning workflow within a framework of first-principles-based…
Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent years, Pourbaix diagrams have been used for applications ranging…
The vortex phases in type-II superconductors are very important since they determine many magnetic and electric properties of the parent compound. However, a universal tool to characterize the vortex phases is still lacking. We demonstrate…
We studied thermochemical characteristics of the Sm1+xBa2-xCu3Oy single crystals by solution calorimetry. Dependences of formation enthalpies from samarium content were constructed. It was established that solid solutions on the bases of…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive…
High-transition temperature superconducting whiskers of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+{\delta}}$ were successfully grown from pulverized amorphous precursors. The obtained whiskers revealed a typical composition and diffraction patterns…