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中文摘要：
基于密度泛函理论，分别计算了a，y铀的品格常数、平衡态体积、体弹模量及其导数等，与实验和其他第一性原理计算结果符合较好：并根据焓．压强曲线得到了两相的相变压强-111GPa．通过体心立方结构理想拉伸强度的计算，分析其在极端加载条件下的结构行为．另外，计算了小应变情况下U．Nb（6．25at．％）的能量一应变关系，发现对应于剪切模量c’的应变会使得该结构的能量降低，揭示了该结构的力学不稳定性．
英文摘要：
Using density functional theory, the structural parameters of a-U and bcc phases were obtained separately, in reasonable agree- ment with previous experimental and theoretical results. The enthalpy-pressure curve showed that the phase transition pressure was approximately 111 GPa. The structural behavior of ）,-U under extreme loading conditions was exhibited by the ideal strength calcu- lations. In addition, by analyzing the energy-strain relationship we found that the strain corresponding to the shear modulus c＇ could decrease the total energy of U-Nb （6.25 at.%） alloy, indicating the instability of this structure.
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