相关论文: Point defect formation at finite temperatures with…
In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…
Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent…
In this paper, electrothermal field phenomena in electronic components are considered. This coupling is tackled by multiphysical field simulations using the Finite Integration Technique (FIT). In particular, the design of bonding wires with…
We investigate the effect of the metallic character of solid substrates on solid-liquid interfacial thermodynamics using molecular simulations. Building on the recent development of a semi-classical Thomas-Fermi model to tune the…
Highly accurate force fields are a mandatory requirement to generate predictive simulations. In this regard, Machine Learning Force Fields (MLFFs) have emerged as a revolutionary approach in computational chemistry and materials science,…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Machine learning has become a central technique for modeling in science and engineering, either complementing or as surrogates to physics-based models. Significant efforts have recently been devoted to models capable of predicting field…
A two-dimensional Ising model with short-range interactions and mobile defects describing the formation and thermal destruction of defect stripes is studied. In particular, the effect of a local pinning of the defects at the sites of…
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
Accurately predicting the temperature field in metal additive manufacturing (AM) processes is critical to preventing overheating, adjusting process parameters, and ensuring process stability. While physics-based computational models offer…
Machine learning force fields (MLFFs) are transforming materials science and engineering by enabling the study of complex phenomena, such as those critical to battery operation. In this work, we explore the predictive capabilities of…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
In this work, we investigate the behavior of Regge trajectories in the context of quantum field theory at finite temperature. For this purpose, we employ the $\lambda \phi^3$ model. We first compute the Regge trajectories at zero…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
We initiate an approach to constraining conformal field theory (CFT) data at finite temperature using methods inspired by the conformal bootstrap for vacuum correlation functions. We focus on thermal one- and two-point functions of local…
The element of metastability is incorporated in the fluctuating nonlinear hydrodynamic description of the mode coupling theory (MCT) of the liquid-glass transition. This is achieved through the introduction of the defect density variable…
Looking back at seven decades of highly extensive application in the semiconductor industry, silicon and its native oxide SiO$_2$ are still at the heart of several technological developments. Recently, the fabrication of ultra-thin oxide…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…