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摘要

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.

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Abstract

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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基金项目:国家自然科学基金（批准号：41171175）和四川省高校科研创新团队基金（批准号：12TD008）资助的课题.

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Funds:Project supported by the National Natural Science Foundation of China (Grant No. 41171175), and the Construction Plan for Scientific Research Innovation Teams of Universities in Sichuan Province (Grant No. 12TD008).

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

摘要

Abstract

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3.
4.

Authors and contacts

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

摘要

Abstract

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1.2.3.4.

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