Atomic stiffness for bulk modulus prediction and high-throughput screening of ultraincompressible crystals

Determining bulk moduli is central to high-throughput screening of ultraincompressible materials. However, existing approaches are either too inaccurate or too expensive for general applications, or they are limited to narrow chemistries. Here we define a microscopic quantity to measure the atomic s...

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Bibliographic Details
Published in:Nature communications 2023-07, Vol.14 (1), p.4258-4258, Article 4258
Main Authors: Jin, Ruihua, Yuan, Xiaoang, Gao, Enlai
Format: Article
Language:English
Subjects:
119/118
639/301/1023/303
639/301/1034/1037
639/301/1034/1039
639/638/263/915
Accuracy
Bulk modulus
Chemical bonds
Crystals
Diamonds
Efficiency
Empirical analysis
Energy
First principles
High-throughput screening
Humanities and Social Sciences
Machine learning
multidisciplinary
Periodic table
Predictions
Science
Science (multidisciplinary)
Screening
Stiffness
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Summary:Determining bulk moduli is central to high-throughput screening of ultraincompressible materials. However, existing approaches are either too inaccurate or too expensive for general applications, or they are limited to narrow chemistries. Here we define a microscopic quantity to measure the atomic stiffness for each element in the periodic table. Based on this quantity, we derive an analytic formula for bulk modulus prediction. By analyzing numerous crystals from first-principles calculations, this formula shows superior accuracy, efficiency, universality, and interpretability compared to previous empirical/semiempirical formulae and machine learning models. Directed by our formula predictions and verified by first-principles calculations, 47 ultraincompressible crystals rivaling diamond are identified from over one million material candidates, which extends the family of known ultraincompressible crystals. Finally, treasure maps of possible elemental combinations for ultraincompressible crystals are created from our theory. This theory and insights provide guidelines for designing and discovering ultraincompressible crystals of the future. Fast and accurate prediction of bulk moduli for diverse materials is challenging. Here, the authors introduce the concept of atomic stiffness to accelerate bulk modulus prediction and high-throughput screening of ultra-incompressible crystals.
ISSN:2041-1723
2041-1723
DOI:10.1038/s41467-023-39826-2