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First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

机译：第一原理研究N和Al掺杂对TIC机械性能和电子结构的影响

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First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC. The results show that the co-doping of nitrogen and aluminum narrows the lattice constant and nitrogen could enhance the stability of TiC, however, aluminum makes the compound unstable. The calculated elastic constants and elastic moduli reveal that aluminum reduces the elastic constants, bulk modulus B , shear modulus G and Young's modulus E , but nitrogen can enhance them. The results of B / G and C _(12) – C _(44) indicate that aluminum could significantly increase the ductility of TiC. Meanwhile, the electronic structure calculations reveal that strong p–d covalent bonds exist among C-p, N-p, Ti-d and Al-p states and Al-doping causes DOS peak transfer to a higher energy level and increases the DOS above the Fermi level. The hardness is estimated by a semi-empirical model that is based on the Mulliken overlap population and bond length. The addition of Al sharply reduces the hardness of the TiC-based alloys due to the weakest bond taking a determinative role in the hardness of materials, which is the C–Al bond in those compounds.
机译：第一原理计算由Castep平面波代码内的DFT进行，以研究N和Al掺杂TiC的机械性能和电子结构。结果表明，氮气和铝的共掺杂变窄，晶格常数，氮气可以增强TIC的稳定性，但是，铝使得化合物不稳定。计算出的弹性常数和弹性模量表明，铝减少了弹性常数，散装量B，剪切模量G和杨氏模量E，但氮气可以增强它们。 B / G和C _（12） - C _（44）的结果表明铝可以显着增加TIC的延展性。同时，电子结构计算表明，C-P，N-P，Ti-D和Al-P状态中存在强的P-D共价键，Al-掺杂使DOS峰值转移到更高的能级，并增加Fermi水平上方的DOS。通过基于Mulliken重叠群体和键长度的半实证模型估算硬度。由于最弱的粘合剂在材料的硬度中采取了较弱的粘合，加入Al的添加降低了TiC基合金的硬度，这是这些化合物中的C-Al键。

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