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非金屬空位對TiNx電子結(jié)構(gòu)及導(dǎo)電性能影響的第一性原理研究
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蘭州空間技術(shù)物理研究所 真空技術(shù)與物理重點(diǎn)實(shí)驗(yàn)室

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TB37

基金項(xiàng)目:

甘肅省青年科技基金(22JR5RA786);甘肅省自然科學(xué)基金(23JRRA1353)


First-principles study of the effect of nonmetallic vacancies on the electronic structure and conductivity of TiNx
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Supported by Youth Science and Technology Fund of Gansu Province(22JR5RA786);Gansu Natural Science Foundation Project(23JRRA1353)

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    摘要:

    TiN涂層因良好的耐腐蝕、導(dǎo)電性能在金屬雙極板改性領(lǐng)域被廣泛應(yīng)用。TiN沉積過程中易受制備條件影響而形成非金屬空位,進(jìn)而影響涂層性能。因此,本文利用第一性原理方法計(jì)算了含有不同非金屬空位量的TiNx體系的電子結(jié)構(gòu),展開了非金屬空位對各TiNx體系的晶體結(jié)構(gòu)、能帶結(jié)構(gòu)、態(tài)密度、自由電子相對濃度及電荷布居影響研究。分析結(jié)果表明,隨著非金屬空位的形成,各TiNx體系穩(wěn)定性逐漸下降,非金屬空位形成能逐漸升高。經(jīng)計(jì)算,各TiNx體系的自由電子相對濃度大小排序如下:TiN0.25>TiN>TiN0.5>TiN0.75。TiNx體系的導(dǎo)電能力主要由Ti原子3d軌道狀態(tài)的金屬化、N原子2p軌道貢獻(xiàn)的減少以及N原子缺失導(dǎo)致晶胞體積減小等三個因素共同影響。

    Abstract:

    TiN coatings are widely used in metal bipolar plate modification due to good corrosion resistance and electrical conductivity.The TiN deposition process is susceptible to formation non-metallic vacancies due to the preparation conditions, affecting the coating properties. Therefore, in this paper, the electronic structures of TiNx systems containing different amounts of nonmetallic vacancies are calculated using the first principle method, and a study of the effect of nonmetallic vacancies on the crystal structure, energy band structure, density of states, relative concentration of free electrons, and charge spreading of each TiNx system is carried out. The analytical results show that with the formation of nonmetallic vacancies, the stability of each TiNx system gradually decreases and the nonmetallic vacancy formation energy gradually increases. The relative concentration of free electrons of each TiNx system is calculated to be in the following order: TiN0.25>TiN>TiN0.5>TiN0.75.The electrical conductivity of the TiNx system is mainly affected by the combination of three factors: the metallization of the 3d orbital state of the Ti atoms, the reduction of the contribution of the N atoms to the 2p orbitals, and the decrease in the volume of the crystal cell due to the deletion of the N atoms.

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趙蒙,周暉,何延春,貴賓華,汪科良.非金屬空位對TiNx電子結(jié)構(gòu)及導(dǎo)電性能影響的第一性原理研究[J].稀有金屬材料與工程,2024,53(11):3205~3210.[zhaomeng, zhouhui, heyanchun, guibinhua, wangkeliang. First-principles study of the effect of nonmetallic vacancies on the electronic structure and conductivity of TiNx[J]. Rare Metal Materials and Engineering,2024,53(11):3205~3210.]
DOI:10.12442/j. issn.1002-185X.20230575

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  • 收稿日期:2023-09-12
  • 最后修改日期:2023-11-14
  • 錄用日期:2023-11-17
  • 在線發(fā)布日期: 2024-11-20
  • 出版日期: 2024-11-08