Summary of Current LLNL Projects with the Russian Federation

Schilling, O

Lawrence Livermore National Laboratory

关键词: Electronic Structure;    Lawrence Livermore National Laboratory;    Irradiation;    Crystal Structure;    Actinides;   

DOI  :  10.2172/1043666
RP-ID  :  LLNL-TR-545771
RP-ID  :  W-7405-ENG-48
RP-ID  :  1043666

美国|英语

来源: UNT Digital Library

【 摘 要 】

Developing a sophisticated theory to understand the electronic structure of 5f-metals is a great challenge to solid state physics. Complicated electronic structures of 5f-metals make their properties strongly sensitive to small energy changes produced by the addition of a small amount of alloy, impurities, or crystal structure defects caused by irradiation. A theoretical material science technique applicable to investigate these effects is atomistic simulation using Classical Molecular Dynamics (CMD). In contrast to ab initio techniques, CMD may include several million particles, so that there is a possibility of direct simulation of very low concentration impurities and defects (as well as phenomena such as plasticity and polymorphous transitions) under given conditions. The goal is to develop theoretical models to understand and predict changes in materials properties of actinides caused by self-irradiation.