Related papers: From quantum mechanics to the physical metallurgy …
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
Low-dimensional metal complexes are versatile materials with tunable physical and chemical properties that make these systems promising platforms for caloric applications. In this context, this work proposes a quantum Stirling cycle based…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Steels, and in particular stainless steels, play a crucial role in the construction of large particle accelerators and high-energy physics experiments, of fusion reactors and their superconducting magnet structures. Such projects face…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Recent advances in quantum technologies have enabled quantum simulation of gauge theories -- some of the most fundamental frameworks of nature -- in regimes far from equilibrium, where classical computation is severely limited. These…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
In this chapter, we illustrate how a trapped ion system can be used for the experimental study of quantum thermodynamics, in particular, quantum fluctuation of work. As technology of nano/micro scale develops, it becomes critical to…
This work presents a fully physical model of the hydrogen diffusion and trapping kinetics in metals, integrating permeation and thermal desorption within a unified framework. Based on the McNabb and Foster approach, it requires only binding…
This short paper presents the potential of using machine learning to predict materials behaviour in the context of hydrogen interaction with steel. Effort has been made to understand the quality, and amount of data needed to get improved…
The theory of Lie systems has recently been applied to Quantum Mechanics and additionally some integrability conditions for Lie systems of differential equations have also recently been analysed from a geometric perspective. In this paper…
One of the most important and complicated problems in modern industry is to obtaining materials with the required chemical composition, structure and mechanical and physical properties. Solving this problem involves great deal of time and…
We present a scaling description of a metal-insulator transition in two-dimensional electron systems that is driven by a vanishing compressibility rather than a vanishing diffusion coefficient. A small set of basic assumptions leads to a…
A new model for the thermal spike produced by the nuclear energy loss, as source of transient processes, is derived analytically, for power law dependences of the diffusivity on temperature, as solution of the heat equation. The…