Ontology highlight
ABSTRACT:
SUBMITTER: Jin R
PROVIDER: S-EPMC10352355 | biostudies-literature | 2023 Jul
REPOSITORIES: biostudies-literature
Jin Ruihua R Yuan Xiaoang X Gao Enlai E
Nature communications 20230717 1
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, t ...[more]