The role of average atomic volume in predicting negative thermal expansion:The case of REFe(CN)_(6)

作     者：Qilong Gao Qiang Sun Alessandro Venier Andrea Sanson Qingzhen Huang Yu Jia Erjun liang Jun Chen 高其龙;孙强;Alessandro Venier;Andrea Sanson;Qingzhen Huang;贾瑜;梁二军;陈骏

作者机构：Key Laboratory of Materials Physics of Ministry of Educationand School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450052China Beijing Advanced Innovation Center for Materials Genome EngineeringSchool of Mathematics and PhysicsDepartment of Physical ChemistryUniversity of Science and Technology BeijingBeijing 100083China Department of Physics and AstronomyUniversity of PadovaPadova I-35131Italy NIST Center for Neutron ResearchNational Institute of Standards and TechnologyGaithersburg MD20899-6102United States Key Laboratory of Special Functional Materials of Ministry of Education of Chinaand School of Materials Science and EngineeringHenan UniversityKaifeng 475004China 

基　　金：supported by the National Natural Science Foundation of China(22071221,21905252,21825102 and 11774078) the Natural Science Foundation of Henan Province(212300410086) the Innovation Scientists and Technicians Troop Construction Projects of Henan Province(10094100510025) supported by the National Supercomputing Center in Zhengzhou providing beamtime at the XAFS beamline(Experiment n.20185177) 

出 版 物：《Science China Materials》 (中国科学（材料科学（英文版）)

年 卷 期：2022年第65卷第2期

页      码：553-557页

摘      要：Negative thermal expansion(NTE),as an abnormal physical behavior,has been followed by scientists’attention over the past 30 years,due to its fascinating physical mechanisms and the prospect of high-precision thermal expansion control[1-5].Although some NTE materials(alloys[6],cyanides[7],fluorides[8-10],nitrides[11],oxides[12,13],MOFs[14-16],etc.)have been found,their number and variety are still very small,limiting their *** and designing new NTE materials is an important and challenging topic for the development of the field of *** have been continually reviewing and summarizing obtained results to look to the future of NTE[17-23].

主 题 词：原子晶格 负热膨胀 第一性原理计算 热振动 振动模式 低频声 定性预测 

学科分类：08[工学] 080501[080501] 0805[工学-能源动力学] 

核心收录：

D　O　I：10.1007/s40843-021-1797-3

馆 藏 号：203106021...