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The temperature-dependent composition and phase formation during physical vapor deposition (PVD) of Mg-Ca thin films is modelled using a CALPHAD-based approach. Considering the Mg and Ca sublimation fluxes calculated based on the vapor…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
We investigate non-equilibrium phase coexistence associated with a first-order phase transition by numerically studying a one-dimensional Hamiltonian-Potts model with fractional spatial derivatives. The fractional derivative is introduced…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
Boltzmann equations and their matrix valued generalisations are commonly used to describe nonequilibrium phenomena in cosmology. On the other hand, it is known that in gauge theories at high temperature processes involving many quanta,…
Accurate knowledge of temperatures in power semiconductor modules is crucial for proper thermal management of such devices. Precise prediction of temperatures allows to operate the system at the physical limit of the device avoiding…
In this work, the application of the multi-dimensional higher order dynamic mode decomposition (HODMD) is proposed for the first time to analyse combustion databases. In particular, HODMD has been adapted and combined with other…
Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…
Phase transitions in a non-perturbative regime can be studied by ab initio Lattice Field Theory methods. The status and future research directions for LFT investigations of Quantum Chromo-Dynamics under extreme conditions are reviewed,…
Thermotropic liquid crystals are versatile optical materials that exhibit a state of matter intermediate between liquids and solids. Their properties can change significantly with temperature, pressure, or other external factors, leading to…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
In a previous contribution, Phys. Rev. Lett 107, 230601 (2011), we have proposed a method to treat first order phase transitions at low temperatures. It describes arbitrary order parameter through an analytical expression $W$, which depends…
The formation of plasma crystals confined in an external one-dimensional parabolic potential well is simulated for a normal experimental environment employing a computer code called BOXITREE. Under appropriate conditions, crystals were…
Many dynamical systems consist of multiple, co-evolving subsystems (degrees of freedom). These subsystems often depend upon each other in a way that restricts the overall system's dynamics. How does this network of dependencies affect the…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
Here we investigate how local properties of particles in a thermal bath influence the thermodynamics of the bath. We utilize nanothermodynamics, based on two postulates: that small systems can be treated self-consistently by coupling to an…
For a small system like a colloidal particle or a single biomolecule embedded in a heat bath, the optimal protocol of an external control parameter minimizes the mean work required to drive the system from one given equilibrium state to…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…