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# Effect of step edges on the adsorption behavior on vicinal AlN(0001) surface during metal-organic vapor phase epitaxy: An ab initio study
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# Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide
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这里重新拟合了各个参数,并将 Si-C 对的参数单独拿出来拟合而不是直接使用 Si 和 C 的平均值。
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拟合时主要使用了纯 Si、纯 C 和 3C-SiC。截断取得也不算很大,最大的为 Si-Si 2.96 Å。
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分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.pdf
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分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.pdf
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分子动力学/Carbon Defects and Defect Reactions in Silicon.md
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分子动力学/Carbon Defects and Defect Reactions in Silicon.md
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# Carbon Defects and Defect Reactions in Silicon
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这是 `tersoff_1990` 的来源。
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与 `tersoff_1989` 不同,这个势是用来研究 Si 中的 C 缺陷的,并且替换了 C 部分的参数,使得它能够较好地描述金刚石中的空位能量。同时将截断函数替换为硬截断函数(2.5 Å)。
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分子动力学/Carbon Defects and Defect Reactions in Silicon.pdf
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分子动力学/Carbon Defects and Defect Reactions in Silicon.pdf
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分子动力学/Chemical order in amorphous silicon carbide.md
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分子动力学/Chemical order in amorphous silicon carbide.md
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# Chemical order in amorphous silicon carbide
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这是 `tersoff_1994` 的来源。与 `tersoff_1990` 不同,这个势是用来研究非晶态 SiC 的,它修改了截断函数的范围,并且调整了 $\chi_\text{Si C}$ 的值,用于研究非晶态 SiC 中的化学序(Chemical order)。
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分子动力学/Chemical order in amorphous silicon carbide.pdf
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分子动力学/Chemical order in amorphous silicon carbide.pdf
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# Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon
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这个是 `tersoff_1989` 的 C 部分。
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使用几个实际存在的和假想的晶型,以及金刚石的晶格常数和体积模量来拟合。
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分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.pdf
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分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.pdf
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# Empirical interatomic potential for silicon with improved elastic properties
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这是 `tersoff_1988` 的 Si 部分。使用 elasticity tensor 来拟合。
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分子动力学/Empirical interatomic potential for silicon with improved elastic properties.pdf
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分子动力学/Empirical interatomic potential for silicon with improved elastic properties.pdf
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# Empirical potential approach for defect properties in 3C-SiC
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其实还是 tersoff 那一套。拟合用来描述纯 Si、纯 C、和 3C-SiC 中间隙位杂质的势。
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截断能也取得很小(2.5 Å)。
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分子动力学/Empirical potential approach for defect properties in 3C-SiC.pdf
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分子动力学/Empirical potential approach for defect properties in 3C-SiC.pdf
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# Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
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这个是 `tersoff_1989` 势。
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$$
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E = \frac12 \sum_{i\neq j} V_{ij} \\
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V_{ij} = f_{\text C}(r_{ij})(f_{\text R}(r_{ij}) + b_{ij}f_{\text A}(r_{ij}))
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$$
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其中 $f_C(r)$ 是平滑截断函数,对于 Si 来说是在 2.7 到 3 A 之间截断,对于 C 来说是在 1.8 到 2.1 A 之间截断。
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$f_R(r)$ 是排斥部分,$f_A(r)$ 是吸引部分,它们都是一个简单的指数函数。
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$b_{ij}$ 是一个用于修正多个原子时的吸引部分的参数。它的表达式较为复杂,并且考虑了三体势(考虑了键与键之间的夹角)。
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这个势是先对单质 C 和单质 Si 进行拟合(各使用几个参数,不太多,不超过 10 个),
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然后使用仅仅一个参数 $\chi_{\text{Si C}}$ 来拟合 SiC 中的情况(这个参数在 $b_{ij}$ 中);
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计算 Si-C 键的能量时,使用的其它参数直接取 Si 和 C 的参数的平均值(算术平均或几何平均)。
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这个截断取得非常短,导致完全不能区分 SiC 的晶型(作者原话)。
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$\chi_{\text{Si C}}$ 本身是使用 3C-SiC 的形成能来拟合的。
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分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.pdf
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# Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials
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这个是 SiC MEAM 的来源。
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MEAM 的拟合比较复杂,有空再看。
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它也是通过先分别拟合 Si 和 C,然后再选取少数几个参数拟合 SiC。
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分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.pdf
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分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.pdf
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