Phase stability and mechanical properties of ruthenium borides from first principles calculations
Phase stability and mechanical properties of ruthenium borides from first principles calculations
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根据第一原理计算硼化钌的相稳定性和机械性能
DOI：
10.1016/j.commatsci.2014.07.057
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发表时间：
2014-12
影响因子：
3.3
通讯作者：
Hou Q. Y.
中科院分区：
文献类型：
--
作者：
Zhao E. J.;Wu Z. J.;Li K.;Hou Q. Y.
采用密度泛函理论的第一性原理计算方法，系统地研究了钌硼化物Ru7B3、RuB、Ru2B3、RuB2、rub3和rub4的相稳定性和力学性能。结果表明，ReB2-RuB2 （ReB2-RuB2代表reb2型结构中的rub2，下同）、tcp3 - rub3和mob4 - rub4在环境条件下比其他结构具有更强的热力学和力学稳定性。体积模量大、剪切模量大、杨氏模量大、泊松比小、德拜温度大，表明其应为超不可压缩硬材料。进一步的态密度分析揭示了共价键（B-B和Ru-B）是良好力学性能的力量。结合焓压关系和凸包，有趣的是，在零压下，合成的Ru7B3-Ru7B3、ru2b3 - ru2b3和假设的WB-RuB、reb2 - rub2应该是基态相，而在60 GPa左右，预测的mob4 - rub4成为稳定相；Ru7B3-Ru7B3、WB-RuB、reb2 - rub2和mob4 - rub4是在100 GPa左右最稳定的相。高压有利于硼化钌的合成。
The phase stability and mechanical properties of ruthenium borides Ru7B3, RuB, Ru2B3, RuB2, RuB3and RuB4have been investigated systemically by first-principles calculations within density functional theory. The results show that ReB2–RuB2(ReB2–RuB2represents RuB2in ReB2-type structure, the same hereinafter), TcP3–RuB3and MoB4–RuB4are more thermodynamically and mechanically stable than other structures at ambient conditions. The large bulk modulus, large shear modulus, large Young’s modulus, small Poisson’s ratio and large Debye temperature show that they should be ultra-incompressible hard material. Further analyses on density of states unravel the covalent bonding (B–B and Ru–B) as the force of the good mechanical properties. Combing enthalpy–pressure relationship with convex hull, it is interesting to note that the synthesized Ru7B3–Ru7B3, Ru2B3–Ru2B3and hypothetical WB–RuB, ReB2–RuB2should be the ground state phases at zero pressure, while around 60 GPa the predicted MoB4–RuB4becomes a stable phase; Ru7B3–Ru7B3, WB–RuB, ReB2–RuB2and MoB4–RuB4are the most stable phases at about 100 GPa. High pressure is advantageous to synthesis of ruthenium borides.
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