A detailed overview of the first principles for reliable and accurate stability of solids

Reliable and accurate stability First-principles calculations are critical to the study of the synthesis, reactivity, and properties of materials, and are important for exploring new chemical spaces and difficult-to-observe phase structures. Stability involves two aspects: chemical stability (the ability of the stoichiometric composition to remain unchanged in different chemical environments) and structure selection (the orientation of the crystal structure of a certain stoichiometric composition). For known materials, experimental measurements can be used to predict enthalpy. However, for new materials and materials with the same chemical composition and different spatial structure, it is impossible or difficult to predict with the measured enthalpy. Chinese scientists from the United States, Haowei Peng and Jianwei Sun, apply density functional theory in combination with the recently developed strong constrained and used normed (SCAN) functional, two aspects of material stability issues (chemical stability Structure selection was studied and it was found that this method can reliably and effectively predict the stability of the main compound groups. However, although the progress in the prediction of the stability of transition metal compounds is still a challenge. They believe that the SCAN function provides a robust model for the important part of the periodic table of elements, providing a good recipe for the development of new materials and fine phase transition research.

A detailed overview of the first principles for reliable and accurate stability of solids

Efficient first-principles prediction of solid stability: Towards chemical accuracy

Yubo Zhang, Daniil A. Kitchaev, Julia Yang, Tina Chen, Stephen T. Dacek, Rafael A. Sarmiento-Pérez, Maguel AL Marques, Haowei Peng, Gerbrand Ceder, John P. Perdew & Jianwei Sun

Abstract The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, ie, whether a stoichiometry will remain in some chemical environment, and structure selection, ie what crystal Structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and using normed (SCAN) functional, has advanced to a point where both facets单词the stability problem can be reliably and effectively predicted for main group compounds, while transition metal compounds are improved BOLD. And the study of fine phase transformations even in largely u Nexplored systems with little to no experimental data.

A detailed overview of the first principles for reliable and accurate stability of solids

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