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中国物理学会期刊

磁无序及合金化效应影响Co2CrZ (Z = Ga, Si, Ge)合金相稳定性和弹性常数的第一性原理研究

CSTR: 32037.14.aps.71.20212254

First-principles study of magnetic disordering and alloying effects on phase stability and elastic constants of Co2CrZ (Z = Ga, Si, Ge) alloys

CSTR: 32037.14.aps.71.20212254
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  • 采用确切的Muffin-Tin轨道结合相干势近似方法, 本文系统计算研究了0 K下, 磁无序及合金化效应影响Co2CrZ (Z = Ga, Si, Ge)合金L21和D022相稳定性的规律性及物理机理. 研究结果表明, 0 K下, L21相合金晶格常数、体弹性模量、磁矩和弹性常数均与理论和实验值基本吻合; 铁磁下合金具有L21结构, 随磁无序度(y)的增大, L21相能量相对逐渐增大, 最终由低于转变到高于D022相, 因此, 当y ≥ 0.1(0.2)时, Z = Si和Ge(Z = Ga)的合金具有D022相稳定结构; 随y的增大, L21相的四方剪切弹性模量(C' = (C11C12)/2)还不断软化, 表明无论在能量还是力学角度上, 磁无序都有利于3种合金发生四方晶格变形; 磁无序影响L21和D022相相对稳定性的电子结构机理归因于Jahn-Teller不稳定性效应; 对于L21相Co2CrGa1–xSix和Co2CrGa1–xGex四元铁磁合金, 随x的增大, 总磁矩均按照Slater-Pauling定律单调增大, C'同时也都变硬, 表明Si和Ge掺杂均有利于增强Co2CrGa合金L21相的力学稳定性, 从而抑制了其四方晶格变形的发生.

     

    Using the exact Muffin-Tin orbital method combined with the coherent potential approximation, the effects of magnetic disordering and alloying effects on the phase stability of L21- and D022-Co2CrZ (Z = Ga, Si, Ge) alloys are systematically investigated at 0 K in the present work. It is shown that at 0 K, the lattice parameter, bulk modulus, magnetic moments, and elastic constants of the studied L21 alloys are in line with the available theoretical and experimental data. In the ferromagnetic state, these alloys possess L21 structure; with the magnetic disordering degree (y) increasing, the energy of the phase increases relatively and finally turns from lower than D022 phase to higher than D022 phase. As a result, when y ≥ 0.1 (0.2), then Z = Si and Ge (Z = Ga) alloys are stabilized by the D022 phase. With y increasing, the tetragonal shear elastic modulus (C' = (C11C12)/2) also turns soft, indicating that the magnetic disorderingis conducive to the lattice tetragonal deformation in the three alloys from both the energetic view and the mechanical view. The electronic origination of the magnetic disordering effect on the stabilities of the L21 and D022 phases can be ascribed to the Jahn-Teller instability effect. In the FM L21-Co2CrGa1–xSix and L21-Co2CrGa1–xGex quaternary alloys, with x increasing, the total magnetic moment increases monotonically according to the Slater-Pauling rule, and C' also stiffens, reflecting that the adding of Si and Ge can promote the mechanical stability of L21-Co2CrGa alloy, thereby depressing the lattice tetragonal deformation.

     

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