Atomic and electronic structure of Ni-Nb metallic glasses
Atomic and electronic structure of Ni-Nb metallic glasses
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Ni-Nb金属玻璃的原子和电子结构
DOI：
10.1063/1.4837999
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发表时间：
2013
影响因子：
3.2
通讯作者：
Xi X. K.
中科院分区：
文献类型：
--
作者：
Yuan C. C.;Yang Y. -F.;Xi X. K.
利用固体93 Nb核磁共振谱研究了Ni-Nb基金属玻璃模型体系的原子和电子结构。Ni_（60）Nb_（35）Sn_5的~（93）Nb核磁共振（NMR）各向同性金属位移比Ni_（60）Nb_（35）Zr_5微合金化低约100 ppm，这与它们的本征断裂韧性有关。合金化后的93 Nb NMR各向同性金属位移的演变显然是一个电子的起源，所揭示的局部超精细场分析和第一性原理计算。这一初步结果表明，除了几何考虑，原子形状因子应考虑到原子结构的描述，以更好地理解MG的力学行为。
Solid state 93Nb nuclear magnetic resonance spectroscopy has been employed to investigate the atomic and electronic structures in Ni-Nb based metallic glass (MG) model system. 93Nb nuclear magnetic resonance (NMR) isotropic metallic shift of Ni60Nb35Sn5 has been found to be ∼100 ppm lower than that of Ni60Nb35Zr5 MG, which is correlated with their intrinsic fracture toughness. The evolution of 93Nb NMR isotropic metallic shifts upon alloying is clearly an electronic origin, as revealed by both local hyperfine fields analysis and first-principle computations. This preliminary result indicates that, in addition to geometrical considerations, atomic form factors should be taken into a description of atomic structures for better understanding the mechanical behaviors of MGs.