研究目的
To investigate the occupation mechanism and influence of B doping on the electronic and mechanical properties of RuAl2 semiconducting compound.
研究成果
B doping improves the electronic properties and ductility of RuAl2 semiconducting material. B prefers to occupy the B(4) site, and the formation of Ru-B and Al-B bonds contributes to the improved ductility despite weakening the resistance to volume and shear deformation.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The focus is on B doping, and other doping elements or combinations were not considered.
1：Experimental Design and Method Selection:
First-principles calculations were used to investigate the B occupation mechanism and its influence on the electronic and mechanical properties of RuAl
2：Four possible B doping sites were considered. Sample Selection and Data Sources:
The study focused on RuAl2 semiconducting compound with B doping at four different sites.
3：List of Experimental Equipment and Materials:
The CASTEP code was used for first-principles calculations.
4：Experimental Procedures and Operational Workflow:
The total energy, band structure, electronic structure, and elastic properties of B-doped RuAl2 were calculated. The exchange-correlation functional was treated using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional.
5：Data Analysis Methods:
The elastic constants and elastic modulus of B-doped RuAl2 were calculated by the stress–strain method.
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