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Pseudopotential Plane-wave Study of the Uranium Metals and Uranium Compound
Zhang Yongbin*1,2, Meng Daqiao2, Zhu Zhenghe1, Ma Meizhong1
1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065;2.State key laboratory of surface physics and chemistry, P.O.Box 718-35 Mianyang, Mianyang 621907
Abstract:
Ultrasoft pseudopotential was generated for uranium and the plane waves pseudopotential formalism was used to study its crystal structures at zero temperature as a function of pressure. The alpha phases of uranium were fully relaxed. The zero-pressure zero-temperature equilibrium volumes and bulk moduli are consistent with previous calculations, and in excellent agreement with the experiment. This is also the case for cell parameters and pressure-induced phase transitions. In the calculation of NaCl and CaF2 structure type of compound of uranium, the difference of theoretical lattice constant and the experimental value is less than 3%. For UO2+x the trend of the lattice shinking with the x value increase is in accord with the experiment. For large U2C3 and U2N3 complex cells the difference of theoretical lattice constant and the experimental value is less than 3%, and the difference of coordination of atom is less than 5%.
Key words:  Pseudopotential plane-wave, Uranium compound, Structure
FundProject:
附件
赝势平面波计算铀及铀化合物结构研究
张永彬*1,2, 蒙大桥2, 朱正和1, 马美仲1
1.四川大学原子与分子物理研究所,成都,610065;2.表面物理与化学国家重点实验室,绵阳市718信箱35分箱,绵阳,621907
摘要:
构建了铀的"Vanderbilt"型USPP,能够以相对较小的计算量完成铀金属结构全优化.计算验证表明,超软赝势平面波方法对于金属铀的计算结果与全电子计算结果接近,能正确反映对铀的低温下低对称结构特点.对简单的NaCl以及CaF2结构的铀氧化物、碳化物以及氮化物晶体参数的计算结果与实验值相差不到3%.对非整数计量比UO2+x (0
关键词:  赝势平面波  铀化合物  结构
DOI:10.1088/1674-0068/18/5/735-739
分类号: