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中国物理学会期刊

类金刚石薄膜力学特性的分子动力学模拟

CSTR: 32037.14.aps.59.5687

Molecular dynamical simulation on the mechanical property of hydrogenated diamond-like carbon films

CSTR: 32037.14.aps.59.5687
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  • 基于Brenner的REBO势函数,利用分子动力学方法模拟了含氢量不同的类金刚石薄膜的纳米压痕过程,依据得到的加载卸载曲线,计算了薄膜的刚度、硬度以及弹性模量.结果表明:类金刚石薄膜的硬度由氢含量和sp3键含量两个因素共同决定;当薄膜中氢含量小于39% 时,薄膜硬度主要取决于sp3键含量,sp3键越多,硬度越高;当薄膜中氢含量达到52%,薄膜硬度则显著下降,此时氢的作用占据主导地位.

     

    The mechanical property of diamond-like carbon films with different hydrogen concentration is studied using molecular dynamical simulation based on REBO potential energy functions. The stiffness, hardness, and elastic modulus of the films are calculated from the load-unload curve. It is shown that both of the fraction of sp3 carbon and the concentration of H in the films have strong influence on the film hardness. When H concentration in the film is lower than 39%, the hardness is mainly determined by sp3 carbon, when H concentration further increases, the hardness decreases greatly despite the increase of the sp3 fraction.

     

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