Abstract

The crystal structure, mechanical, and electronic properties of W_0.71Fe_0.15B₃ under pressure were studied by first principles. Our results show that the structural parameters obtained by geometry optimization are in agreement with other experimental and theoretical results; the main effect of pressure on the structure is compression along the c-axis. The independent elastic constants, mechanical modules, and the Debye temperature increase under pressure, whereas the hardness decreases. Born’s structural stability criteria shows that the structure with space group P6₃/mmc is mechanically stable up to 50 GPa; while, Pugh’s and Poisson criteria suggest a transition from brittle to ductile between 30 and 35 GPa. Finally, the density of states at the Fermi energy decreases and a charge transfer from W/Fe to B under pressure is determined.

Graphical abstract

中文翻译：

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压力对掺铁三硼化钨机械和电子性能的影响：第一性原理研究

摘要

通过第一原理研究了压力下W _0.71 Fe _0.15 B ₃的晶体结构，力学性能和电子性能。我们的结果表明，通过几何优化获得的结构参数与其他实验和理论结果一致；压力对结构的主要影响是沿c轴的压缩。独立的弹性常数，机械模量和德拜温度在压力下增加，而硬度降低。Born的结构稳定性标准表明，该结构的空间群为P6 ₃ / mmc机械稳定性高达50 GPa；而Pugh和Poisson的标准则表明在30至35 GPa之间从脆性转变为韧性。最后，费米能量处的态密度降低，并且确定了在压力下从W / Fe到B的电荷转移。

图形概要