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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Structural, mechanical properties and fracture mechanism of RuB_(1.1)
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Structural, mechanical properties and fracture mechanism of RuB_(1.1)

机译：RuB_（1.1）的结构，力学性能和断裂机理

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摘要

Polycrystalline RuB_(1.1) has been prepared by using an arc-melting method and its structure and mechanical properties including elastic modulus, hardness and fracture behavior have been characterized. Also, the electronic structure and bond characteristics for this compound have been investigated by first-principles calculations. The lattice parameters of RuB_(1.1) have been precisely determined by a Rietveld refinement. First-principles calculations show that this compound has a high bulk modulus and a big Poisson's ratio compared to RuB2. The measured hardness of ～10.6 GPa for RuB_(1.1) is three times lower than the theoretical value. This low hardness can be attributed to bond characteristics such as the bonding state and orientation, and fracture mechanism, in which the features of the Ru-B bonds plays an important role in the hardness. We found that there is an isosceles triangle bonding state including the B-B and Ru-B bonds, and the two-dimensionally inclined Ru-B bonds along the a-b plane weaken the hardness and C_(33). The scanning electron microscopy images show that this RuB_(1.1) compound exhibits a twinning fracture, and this fracture model is also confirmed by first-principle calculations.
机译：通过电弧熔化法制备了多晶RuB_（1.1），并表征了其结构和力学性能，包括弹性模量，硬度和断裂行为。同样，该化合物的电子结构和键合特性已通过第一性原理计算进行了研究。 RuB_（1.1）的晶格参数已通过Rietveld改进精确确定。第一性原理计算表明，与RuB2相比，该化合物具有较高的体积模量和较大的泊松比。对于RuB_（1.1），测得的〜10.6 GPa硬度比理论值低三倍。这种低硬度可归因于键合特性，例如键合状态和取向以及断裂机理，其中Ru-B键的特征在硬度中起重要作用。我们发现存在一个包括B-B和Ru-B键的等腰三角形键合状态，沿a-b平面二维倾斜的Ru-B键削弱了硬度和C_（33）。扫描电子显微镜图像显示该RuB_（1.1）化合物表现出孪生断裂，该断裂模型也通过第一性原理计算得到证实。

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