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中国物理学会期刊

IrB和IrB2力学性质的第一性原理计算

CSTR: 32037.14.aps.63.153101

First-principles calculations of the mechanical properties of IrB and IrB2

CSTR: 32037.14.aps.63.153101
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  • 采用平面波赝势密度泛函理论对0100 GPa静水压下P1 -IrB(空间群Pnma)和P5 -IrB2(空间群Pmmn)结构的平衡态晶格常数、弹性常数等性质进行了研究. 研究结果表明,P1 -IrB不可压缩性随着压强的增加而增强;P5 -IrB2 结构在0100 GPa范围内弹性常数、体弹模量、剪切模量均呈现出有规律的变化,当所加压强为50 GPa时,杨氏模量和在b方向的晶格常数发生异常变化. 对零压下P1 -IrB和P5 -IrB2 的电子结构的研究发现,二者均没有一个明显的带隙,主要原因为Ir原子和B原子间的共价作用. 从P1 -IrB和P5 -IrB2的能带结构和态密度图可以发现这两种结构均有金属性.

     

    We have employed ab-initio plane-wave pseudopotential density functional theory to calculate the equilibrium lattice parameters, elastic constants, under the hydrostatic pressures from 0 to 100 GPa for P1 -IrB with Pnma space group and P5 -IrB2 with Pmmn structures. Results show that the P1 -IrB structure is stable, and the incompressibility is enhanced with the increase of pressure. And the elastic constants, bulk modulus, shear modulus for P5 -IrB2 structure exhibit the regular changes under the hydrostatic pressures from 0 to 100 GPa. But when the pressure becomes 50 GPa, the Young's modulus and the lattice constant in the direction b for P5 -IrB2 structure will change exceptionally. Results show that both are not of obvious band gaps in P1 -IrB and P5 -IrB2 electronic structures under zero pressure, because of the covalent effect between Ir and B atoms. The analysis of band structure and the figure of density of states for P1 -IrB and P5 -IrB2 indicate that the two kinds of structure have metal properties.

     

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