相关论文: Thermal vacancy formation energies of random solid…
Thermal decomposition of metastable fcc-(Ti,Al)Nx limits the lifetime of coated components. While energetic decomposition aspects can be modelled reliably, the inherent variability of chemical environment-dependent diffusion activation…
In the framework of a 2D Vlasov model, we study the time evolution of the "coarse-grained" Generalized Entropy (GE) in a nuclear system which undergoes a multifragmentation (MF) phase transition. We investigate the GE both for the gas and…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Magnetic vortices in thermal equilibrium in two-dimensional magnets are studied here under the presence of a low concentration of nonmagnetic impurities (spin vacancies). A nearest-neighbor Heisenberg (XXZ) spin model with easy-plane…
We study vibrational statistics in current-carrying model molecular junctions using master equation approach. Especially, we concentrate on the validity of using an effective temperature $T_{\rm eff}$ to characterize the nonequilibrium…
We use first principles calculations to study the influence of thermomechanical loads on the energetics of precipitation in magnesium-aluminum alloys. Using Density Functional Theory simulations, we present expressions of the energy of…
We establish stable finite element (FE) approximations of convection-diffusion initial boundary value problems using the automatic variationally stable finite element (AVS-FE) method. The transient convection-diffusion problem leads to…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
Recent efforts to deal with the complexities of the liquid state, particularly those of glassforming systems, have focused on the "energy landscape" as a means of dealing with the collective variables problem [1]. The "basins of attraction"…
Like any fluid heated from below, the atmosphere is subject to vertical instability which triggers convection. Convection occurs on small time and space scales, which makes it a challenging feature to include in climate models. Usually…
Temperature plays a crucial role in metastable phenomena, not only by contributing to determine the state (phase) of a system, but also ruling the decay probability to more stable states. Such a situation is encountered in many different…
A novel method to determine the density and temperature of a system is proposed based on quantum fluctuations typical of Fermions in the limit where the reached temperature T is small compared to the Fermi energy $\epsilon_f$ at a given…
We suggest a new method of calculation of the equilibrium correlation functions of an arbitrary order for the interacting Fermi-gas model in the frame of the static fluctuation approximation (SFA) method. This method based only on the…
Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…
The influence of thermal fluctuations on fermion pairing is investigated using a semiclassical treatment of fluctuations. When the average pairing gaps along with those differing by one standard deviation are used, the characteristic…
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named…
In this work, we study the thermo-mechanical behavior of metallic structures designed to significantly change shape in response to thermal stimuli. This behavior is achieved by arranging two metals with different coefficient of thermal…
After 10 years of struggling to simultaneously describe the nuclear modification factor $R_{AA}$ and flow harmonics $v_n$'s at high $p_T$, now theoretical models are able to reproduce experimental data well. The necessary theoretical…
There is a common view in thermodynamics that the behavior of a macroscopic system can be described by only a few state variables. Although this is true for many cases, it is unclear whether it is meaningful to ask how many state variables…
This work studies the influence of several compositional effects on thermal and reactive processes. First, the impact of using a fully compositional model in the context of thermal simulations is considered. Detailed phase behavior models…