Related papers: A general statistical framework for vacancy and se…
The paper moves a step towards the full integration of statistical mechanics and information theory. Starting from the assumption that the thermodynamical system is composed by particles whose quantized energies can be modelled as…
Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite…
This article examines the effect of individual and combined uncertainties in thermodynamic models on the performance of simulated, steady-state Pareto-optimized Dividing Wall Columns. It is a follow-up of the previous work analogously…
The antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure is a promising material for the AFM spintronics. The resistivity measurements indicate the presence of defects about whose types and concentrations is more speculated as…
The distortion on the intermittency signal, due to detection efficiency and to the presence of pre--equilibrium emitted particles, is studied in a schematic model of nuclear multi- fragmentation. The source of the intermittency signal is…
These lecture notes present an overview of equilibrium statistical mechanics of classical fluids, with special applications to the structural and thermodynamic properties of systems made of particles interacting via the hard-sphere…
Ultracold atomic gases have revolutionized the study of non-equilibrium dynamics in quantum many-body systems. Many counterintuitive non-equilibrium effects have been observed, such as suppressed thermalization in a one-dimensional (1D)…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
A conception of inhomogeneous locally random distribution of microdefects in crystalline solids is proposed. A method to calculate some physical properties of solids, containing inhomogeneously distributed defects, is developed. A…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
Many of the purported virtues of Multi-Principal Element Alloys (MPEAs), such as corrosion, high-temperature oxidation and irradiation resistance, are highly sensitive to vacancy diffusivity. Similarly, solute interdiffusion is governed by…
We investigate thermodynamic properties and instability conditions in intermediate energy heavy ion reactions. We define locally thermodynamic variables, i.e. density, pressure and temperature, directly from the phase space distribution of…
The most recent parametrizations D1S, D1N and D1M of the Gogny energy density functional are used to describe fission in the isotopes $^{232-280}$ U. Fission paths, collective masses and zero point quantum corrections, obtained within the…
For the Fermi gas filling the space inside a cubic cavity of a fixed volume, at arbitrary temperatures and number of particles, the thermodynamic characteristics are calculated, namely: entropy, thermodynamic potential, energy, pressure,…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…