相关论文: Uncertainty Quantification of First Principles Com…

Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…

Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. With increasing demands on lithium batteries to operate at lower temperatures and higher currents, it is crucial to understand…

This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…

Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…

Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…

Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

We present a theoretical framework to quantify statistical uncertainties in covariant density functional theory (CDFT) for both nuclear matter and finite nuclei, based on a relativistic point-coupling energy density functional (EDF). By…

The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, often times good candidates are lost due to…

Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…

The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…

Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…

The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…

The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the new capability to model site occupancy of Wyckoff position for the phases of…