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中国物理学会期刊

IrTi合金晶格动力学的第一性原理研究

CSTR: 32037.14.aps.61.148105

First-principles study of lattice dynamic of IrTi alloy

CSTR: 32037.14.aps.61.148105
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  • 利用密度泛函理论的平面波赝势方法研究了IrTi合金的晶格动力学行为. 声子谱计算表明四方(L10)结构动力学不稳定,通过冷冻不稳定声子模式, 发现IrTi会发生从四方(L10)到正交的结构相变.进一步分析软模对应的原子振动, 得到了具有正交对称性,空间群为Cmmm,相对于四方(L10)相能量更低、更稳定的结构. 这种正交新相(Cmmm)弹性稳定和动力学稳定,而且其结构参数与实验上观察到的低温结构有限的晶格参数相符合,表明IrTi合金的低温相是正交结构(Cmmm). 从理论上肯定了IrTi合金立方到四方再到正交的相变机制, 解决了实验上关于相变机制和低温相结构形式的争议.

     

    The structural behaviors of IrTi are studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. Phonon calculations indicate that the tetragonal (L10) structure is dynamically unstable. We obtain the orthorhombic structure (Cmmm) which is shown to be a global energy minimum by the frozen phonon method. The resulting structure is mechanically and dynamically stable and its lattice constant is similar to the experimentally observed lattice constant of low-temperature structure, which demonstrates that the low-temperature phase of IrTi is the orthorhombic structure (Cmmm). Thus, we put an end to the experimental debate regarding the low-temperature phase: whether it is orthorhombic or monoclinic, and demonstrate theoretically that the IrTi alloys will undergo a cubic→tetragonal→orthorhombic transformation.

     

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