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近年来, 基于第一性原理的新型高性能合金的设计开发受到了广泛关注. 然而, 在纳观尺度上, 有关Cu-Zr合金的结构设计及其热力学性质的研究鲜有报道. 本文基于CuZr2的晶体结构特点, 采用Cr原子掺杂的方法, 通过基于密度泛函理论的第一性原理计算, 设计优化了12种Cr掺杂CuZr2结构,发现了6种力学及动力学稳定的掺杂结构模型. 通过对CuZr2及其动力学稳定的Cr掺杂结构的电子结构、弹性性质和硬度的计算研究发现:所有的研究对象均表现为金属性质, CuZr2对外不显示磁性. 然而, Cr原子的掺入, 增加了基体的元素种类, 除了Cr原子d轨道电子带来的自旋电子差异外, 掺入的Cr原子还会破坏基体内Zr原子p和d轨道上不同自旋方向电子的对称性分布, 使设计的6种Cr掺杂CuZr2结构表现为铁磁性质, 其磁矩在0.303 μB到5.243 μB之间变化. 此外, 研究发现Cr元素可以改善CuZr2的力学性质. 当采用Cr原子替代基体内Zr原子时, 可以提高材料的弹性模量和硬度, 而采用Cr原子替代基体内Cu原子时, 由于硬度的降低, 则可以改善材料的加工性能. 本文数据集可在科学数据银行数据库https://www.doi.org/10.57760/sciencedb.j00213.00122中访问获取（审稿阶段请通过私有访问链接查看本文数据集https://www.scidb.cn/s/B77JFn）.In recent years, the design and development of new high-performance alloys based on first principles has received extensive attention. However, there are few reports on the structural design and thermodynamic properties of Cu-Zr alloys at nanoscale. In this paper, based on the crystal structure characteristics of CuZr2, 12 kinds of Cr-doped CuZr2 structures were designed and optimized by the method of Cr atom doping through the first-principle calculation based on the density functional theory, and 6 kinds of mechanically and dynamically stable doped structure models were found. By calculating the electronic structure, elastic properties and hardness of the CuZr2 and its dynamically stable Cr-doped structures, it is found that all the studied objects have energy bands through the Fermi energy level and are metallic. The main contributors to the metallic properties of the CuZr2 are the p and d orbital electrons of Zr, while the main contributors to the metallic properties of the 6 dynamically stable Cr-doped CuZr2 structures are the p and d orbital electrons of Cr and Zr. Meanwhile, CuZr2 has symmetrically distributed spin electrons that do not show magnetism externally. However, the doping of Cr atoms increases the elemental species of the matrix. In addition to the difference of spin electrons brought by the d-orbital electrons of Cr atoms, the doped Cr atoms also destroy the symmetrical distribution of electrons with different spin directions in the p- and d-orbitals of Zr atoms in the matrix, so that the designed 6 dynamically stable Cr-doped CuZr2 structures exhibit ferromagnetic properties with magnetic moments ranging from 0.303 to 5.243 μB. In addition, it is found that Cr can improve the mechanical properties of CuZr2. When the Cr atom is used to replace the Zr atom in the matrix, the elastic modulus and hardness of the material can be improved, and when the Cr atom is used to replace the Cu atom in the matrix, the machining properties of the material can be improved due to the reduction of hardness. The datasets presented in this paper, including the band structure, density of states, phonon dispersion frequency, etc., are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00122 (https://www.scidb.cn/s/B77JFn).
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Keywords:
- first-principles /
- CuZr2 alloy /
- doping
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