稀土化合物相稳定性与择优代位系列性预测研究

metal elements, a potential bank including large amount interatomic potentials related to rare-earth intermetallics is established firstly in the world. Using this bank, many creative researches of atomic simulations are carried out in the field of important and complex rare-earth intermetallics as 1:12, 2:17 and 3:29 compounds, including phase stability, site preferences, interstitial preference, phonon spectrum and variation of Curie temperature. The results are in good agreement with the experimental data. We also solve the problem of whether the space group of 3:29 structure belongs to A2/m or to P21/c which is a puzzle in experiment for a long time. All these prove the effectiveness of the inverted interatomic potentials, and give a new way for seeking and designing new rare-earth intermetallics. We have published 14 papers in some important international magazines. There are more than 250 new interatomic potentials in our potential bank.

根据第一性原理研究代位原子和C、N、H等间隙原子在稀土化合物中的占位行为及代位前后墼ソ峁沟南肝⒈浠治鏊窃谙⊥粱衔镏械淖饔没怼⒍源判浴⑷扰蛘托阅芎痛⑶庑阅艿挠跋臁Ｔげ庀⊥粱衔镂榷ㄐ栽睾驼嘉环绞剑赡艿奈榷ň褰峁购筒糠中阅埽罢液蜕杓菩碌拇判圆牧咸峁┯幸娴牟慰肌