相关论文: First-principles based modeling of hydrogen permea…

We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…

Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…

First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…

Structural and charge relaxation of nanoclusters of CdSe of diameter 1-2 nm are studied with first principle calculations. The relaxations cause significant distortions of smaller systems of ~ 1 nm in diameter and have very minimal effect…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on…

First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…

Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…

We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models such as cluster expansion. This is achieved by harnessing the…

Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation…

Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…

We present a forward prediction material screening framework designed to discover Pd-Cu alloys with improved B2 phase stability, thereby unlocking simultaneous $H_2$ generation and utilization. First, we trained CatBoost models with…

As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…

Precipitation during high temperature aging of Al-Cu alloys is analyzed by means of the integration of classical nucleation theory and phase-field simulations into a multiscale modelling approach based on well-established thermodynamics…

Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid…

Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…

We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…

Disordered hyperuniform (DHU) systems are recently discovered exotic states of matter, where (normalized) large-scale density fluctuations are completely suppressed as in crystals, even though the systems are isotropic and lack conventional…

Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…

First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…