本文采用第一性原理密度泛函理论研究了Zr元素对UO2结构与力学性能的影响.计算结果表明,随着Zr元素含量的增加,UO2的晶格参数、晶胞体积均逐渐减小.其中,掺杂形成能,U-O键,Zr-O键和O-O键的单位键长随着Zr元素的增加而降低.通过计算其弹性模量,发现Zr含量在20wt％前,随着Zr含量的增加,UO2的体模量略微增大,而剪切模量略微降低;当Zr的含量达到40wt％时,UO2体模量随着Zr含量的增加而明显增大,剪切模量反而增大.同时,随着Zr含量的增加,UO2的B/G值不断增加,材料呈脆性向塑性转变的趋势.
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