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中国物理学会期刊

掺杂B, Cr, Mo, Ti, W, Zr后金刚石中正电子湮灭寿命计算

CSTR: 32037.14.aps.73.20231269

Calculation of positron annihilation lifetime in diamond doped with B, Cr, Mo, Ti, W, Zr

CSTR: 32037.14.aps.73.20231269
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  • 金属基金刚石复合材料被广泛应用和研究, 但金刚石表面预处理所导致的空位、掺杂等缺陷对金属基与金刚石界面性能有很大影响. 尽管透射电子显微镜和能谱分析等技术已用于缺陷检测, 但这些方法存在局限性. 通过计算金刚石中正电子湮灭寿命, 可以准确评估金刚石的界面缺陷. 本文利用第一性原理计算方法, 采用多种正电子湮灭算法和增强因子, 计算了金刚石理想晶体、单空位、掺杂B, Cr, Mo, Ti, W和Zr后的正电子湮灭寿命. 结果显示, 在采用局域密度泛函时, 结合Boronski & Nieminen算法以及随机相位近似限制作为湮灭增强因子时, 计算得到的正电子湮灭寿命与文献的实验结果更吻合. 同时, 金刚石中B和Cr的掺杂使正电子湮灭寿命从由单空位119.87 ps增加为148.57 ps和156.82 ps. 总体来说, 金刚石中的空位和掺杂原子缺陷都会引起正电子湮灭寿命的变化. 这些发现为理解和优化金刚石界面提供了有价值的理论依据.

     

    Metal-matrix diamond composites have been extensively used and studied, but vacancies, doping, and other defects caused by the pretreatment of the diamond surface significantly affect the interface property between the metal base and diamond. Although techniques like transmission electron microscopy and spectroscopy analysis have been used to detect defects, they present certain limitations. Calculating the positron annihilation lifetime in diamond provides an accurate assessment of interface defect in the diamond. This study uses first-principles calculation methods and adopts various positron annihilation algorithms and enhancement factors, to compute the positron annihilation lifetimes in ideal diamond crystals, single vacancies, and diamond crystals doped with B, Cr, Mo, Ti, W, and Zr. The results, obtained by using local density functional in combination with Boronski & Nieminen algorithms and random-phase approximation restriction as annihilation enhancement factors, indicate that the computed positron annihilation lifetime of diamond is 119.87 ps, which is consistent closely with the experimental result in the literature. Furthermore, after B, Cr, Mo, Ti, W, and Zr atoms are doped into diamond (doping atomic concentration of 1.6%), the positron annihilation lifetimes change from a single vacancy 119.87 ps to 148.57, 156.82, 119.05, 116.5, 117.62, and 115.74 ps respectively. This implies that the defects due to doped atoms in diamond change their positron annihilation lifetimes, with the influence varying according to the different atoms doped. Based on the calculated electron density in diamond vacancies and doped atom areas, it is discovered that doping atoms do not cause severe distortion in the diamond lattice. However, after B and Cr atoms are doped, the positron annihilation lifetime increases significantly. The primary reason is that the relatively low positron affinity of B and Cr atoms results in an extended positron residence time in the vacancy, thereby increasing the annihilation lifetime. Overall, vacancies and doped atom defects in diamond will cause its positron annihilation lifetime to change. The above conclusions provide crucial theoretical references for detecting and identifying interface defects caused by doping treatment on the diamond surface during the preparation of metal-matrix diamond composites.

     

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