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Pressure effect on the mechanical and electronic properties of the tungsten triboride doped with iron: a first-principles study
The European Physical Journal B ( IF 1.6 ) Pub Date : 2020-09-16 , DOI: 10.1140/epjb/e2020-10187-1
Jesús León-Flores , Martin Romero , José Luis Rosas-Huerta , Jaime Eugenio Antonio , Raul Escamilla

Abstract

The crystal structure, mechanical, and electronic properties of W0.71Fe0.15B3 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:

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

更新日期:2020-09-16
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