相关论文: An electro-chemo-mechanical framework for predicti…
Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles…
A new computational framework is presented to predict the structural integrity of welds in hydrogen transmission pipelines. The framework combines: (i) a thermo-mechanical weld process model, and (ii) a coupled…
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H diffuses from the surface into the bulk. We consider a set of…
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
A new method, based on the simulated annealing algorithm and aimed at the inverse problem in the analysis of intergalactic (interstellar) complex spectra of hydrogen and metal lines, is presented. We consider the process of line formation…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
We study metallization of molecular hydrogen under pressure using exact exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps associated with standard local-density or…
We present a novel computational framework to assess the structural integrity of welds. In the first stage of the simulation framework, local fractions of microstructural constituents within weld regions are predicted based on steel…
The observable results for desorption kinetics by powder of metal hydride on the example of mangesium hydride are reproduced with the model formulated in terms of specific surface of powder. A volumetric measurement of hydrogen desorption…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…