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Influences of Vacancy Concentration and Al Substitution on Structural, Electronic, and Elastic Properties of Nb5Si3 from First‐Principles Calculations
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-02-12 , DOI: 10.1002/pssb.202000591 Xia Xu 1, 2 , Wei Zeng 3 , Sheng-Hai Zhu 1 , Mi Zhong 1 , Dan Hong 1 , Ruo-Xi Li 1 , Fu-Sheng Liu 1 , Bin Tang 4 , Qi-Jun Liu 1, 2
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-02-12 , DOI: 10.1002/pssb.202000591 Xia Xu 1, 2 , Wei Zeng 3 , Sheng-Hai Zhu 1 , Mi Zhong 1 , Dan Hong 1 , Ruo-Xi Li 1 , Fu-Sheng Liu 1 , Bin Tang 4 , Qi-Jun Liu 1, 2
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The effects of vacancy concentration and Al substitution on the structural, electronic, and elastic properties of Nb5Si3 are studied using first‐principles calculations. The formation energy, elastic modulus, and electronic properties of three different Nb vacancies in Nb5Si3 are discussed in detail. With the increase in vacancy concentration, the obtained shear modulus, Young's modulus, and hardness of Nb vacancy decrease, which are lower than those of pristine Nb5Si3. The bulk modulus/shear modulus (B/G) ratio increases with the increase in Nb vacancy concentration. However, these vacancies result in the transition from brittleness to ductility, and Nb5Si3 with 5% vacancy concentration exhibits ductile behavior. The calculation of electronic structure shows that these Nb vacancies change the local hybridization between Nb and Nb atoms. As the concentration increases, the position of the peak moves toward lower energy. It is predicted that vacancies can improve the ductility behavior of Nb5Si3.
中文翻译：
空位浓度和铝取代对Nb5Si3结构，电子和弹性性质的影响（从第一性原理计算）
使用第一性原理计算研究了空位浓度和Al取代对Nb 5 Si 3的结构，电子和弹性性能的影响。详细讨论了Nb 5 Si 3中三种不同的Nb空位的形成能，弹性模量和电子性质。随着空位浓度的增加，所得的剪切模量，杨氏模量和Nb空位硬度降低，低于原始的Nb 5 Si 3。体积模量/剪切模量（B / G）比率随Nb空位浓度的增加而增加。但是，这些空位导致从脆性向延性的转变，并且空位浓度为5％的Nb 5 Si 3表现出延性。电子结构的计算表明，这些Nb空位改变了Nb和Nb原子之间的局部杂化。随着浓度的增加，峰的位置朝着较低的能量方向移动。据预测，空位可以改善Nb 5 Si 3的延性行为。
更新日期：2021-02-12
中文翻译：
空位浓度和铝取代对Nb5Si3结构，电子和弹性性质的影响（从第一性原理计算）
使用第一性原理计算研究了空位浓度和Al取代对Nb 5 Si 3的结构，电子和弹性性能的影响。详细讨论了Nb 5 Si 3中三种不同的Nb空位的形成能，弹性模量和电子性质。随着空位浓度的增加，所得的剪切模量，杨氏模量和Nb空位硬度降低，低于原始的Nb 5 Si 3。体积模量/剪切模量（B / G）比率随Nb空位浓度的增加而增加。但是，这些空位导致从脆性向延性的转变，并且空位浓度为5％的Nb 5 Si 3表现出延性。电子结构的计算表明，这些Nb空位改变了Nb和Nb原子之间的局部杂化。随着浓度的增加，峰的位置朝着较低的能量方向移动。据预测，空位可以改善Nb 5 Si 3的延性行为。
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