金属铀热力学性质的密度泛函理论研究  

Density function theory of thermodynamic properties for uranium

作　　者：张日东[1] 邓新平[1] 段涛[2] 雷洁红[1] 

机构地区：[1]西华师范大学物理与电子信息学院,南充637009 [2]西南科技大学极端条件物质特性实验室,绵阳621010

出　　处：《核聚变与等离子体物理》2014年第2期126-129,共4页Nuclear Fusion and Plasma Physics

基　　金：西南科技大学核废物与环境安全国防重点实验室开放基金(10zxnk07);四川省教育厅自然科学青年项目(11ZB033)

摘　　要：运用密度泛函理论方法，采用MS中CASTEP模块计算了铀晶体的能量随体积变化的关系，并绘制了E-V曲线。运用准谐振子德拜模型计算了压强从0～100GPa、温度从0～2000K下的晶体铀的相对体积，发现相对体积随着温度和压强的增加而减小。并成功得到了热膨胀系数、热容、以及体弹模量随温度和压强的变化关系。预测了铀的热力学性质。为铀晶体在高温高压下的实验研究提供了理论依据。The total energy of uranium crystal with the change of volume was calculated by using CASTEP module based on the density function theory. The E-V curve was gotten. Through the quasi-harmonic Debye model, the thermodynamic properties of uranium, such as the thermal expansion coefficientα, the heat capacity Cv, the relative volume V/V0 and the bulk modulus B, were studied in the range of pressure up to 100GPa and temperature up to 2000K. The thermodynamic properties of uranium were predicted. The result could provide theory evidence for the experimental investigation of uranium crystal under high temperature and high pressure.

关 键 词：密度泛函理论 热力学性质 铀 

分 类 号：O741.3[理学—晶体学]