477 / 2019-03-17 23:18:41

Structure prediction and its applications on the unclear waste managments

Nuclear Waste Decay,surface,density functional theory

全体主题 > High Pressure Physics and Materials Science

Stable new BaCl phase is produced during 137Cs isotope decay of the nuclear waste. This not only provides new ideas for discovering and preparing new materials but also provides an effective "egg-shell" storage at the atomic level for the nuclear waste management. Based on the traditional DFT theoretical calculation and van der Waals force corrections, in this project, we intend to explore the stable structure of Cs1-xBaxCl ternary system, carry out the theoretical calculation of element diffusion, migration, and segregation in the two-dimensional surface of the nuclear waste, and seek an effective atomic solution of nuclear waste storage under pressures. This work will not only help us to understand the physical and chemical changes in the progress of the chemical aging of the nuclear waste 137CsCl decay, directing the nuclear waste transportation, storage and processing management details to effectively prevent the nuclear waste pollution, reduce radioactive radionuclides at the atomic level, but it is also expected to provide some fundamentally new ideas and restrictions for new material design and preparation, new phase synthesis, electronic structure design under high pressure, and even high temperature superconducting.