diff --git a/SiC/Effect of step edges on the adsorption behavior on vicinal AlN(0001) surface during metal-organic vapor phase epitaxy: An ab initio study.md b/SiC/Effect of step edges on the adsorption behavior on vicinal AlN(0001) surface during metal-organic vapor phase epitaxy: An ab initio study.md new file mode 100644 index 0000000..510e28d --- /dev/null +++ b/SiC/Effect of step edges on the adsorption behavior on vicinal AlN(0001) surface during metal-organic vapor phase epitaxy: An ab initio study.md @@ -0,0 +1 @@ +# Effect of step edges on the adsorption behavior on vicinal AlN(0001) surface during metal-organic vapor phase epitaxy: An ab initio study \ No newline at end of file diff --git a/分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.md b/分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.md new file mode 100644 index 0000000..90f008e --- /dev/null +++ b/分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.md @@ -0,0 +1,4 @@ +# Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide + +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。 +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。 diff --git a/分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.pdf b/分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.pdf new file mode 100644 index 0000000..0403184 --- /dev/null +++ b/分子动力学/Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbf906d2ca3428d778ab638f810391e48031271e7b71dad5d3192f9d1984cd73 +size 267235 diff --git a/分子动力学/Carbon Defects and Defect Reactions in Silicon.md b/分子动力学/Carbon Defects and Defect Reactions in Silicon.md new file mode 100644 index 0000000..5793ad3 --- /dev/null +++ b/分子动力学/Carbon Defects and Defect Reactions in Silicon.md @@ -0,0 +1,4 @@ +# Carbon Defects and Defect Reactions in Silicon + +这是 `tersoff_1990` 的来源。 +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）。 diff --git a/分子动力学/Carbon Defects and Defect Reactions in Silicon.pdf b/分子动力学/Carbon Defects and Defect Reactions in Silicon.pdf new file mode 100644 index 0000000..2009ef0 --- /dev/null +++ b/分子动力学/Carbon Defects and Defect Reactions in Silicon.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:573da56da1ce4513a436ac20a6f2dbc06516e47dd19617832f4384b979f809ad +size 237300 diff --git a/分子动力学/Chemical order in amorphous silicon carbide.md b/分子动力学/Chemical order in amorphous silicon carbide.md new file mode 100644 index 0000000..bc9abdb --- /dev/null +++ b/分子动力学/Chemical order in amorphous silicon carbide.md @@ -0,0 +1,3 @@ +# Chemical order in amorphous silicon carbide + +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）。 diff --git a/分子动力学/Chemical order in amorphous silicon carbide.pdf b/分子动力学/Chemical order in amorphous silicon carbide.pdf new file mode 100644 index 0000000..a6ae156 --- /dev/null +++ b/分子动力学/Chemical order in amorphous silicon carbide.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e81316d2259367162dc6bf1cd3b2e827863b3a7aa61ce5924e401a95213eda38 +size 222132 diff --git a/分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.md b/分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.md new file mode 100644 index 0000000..12b9388 --- /dev/null +++ b/分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.md @@ -0,0 +1,4 @@ +# Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon + +这个是 `tersoff_1989` 的 C 部分。 +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。 diff --git a/分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.pdf b/分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.pdf new file mode 100644 index 0000000..d0a3376 --- /dev/null +++ b/分子动力学/Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7461a88f5288f328ecab11b3f20dca703ac6c5abf30c1113662d3d8cb7220fdb +size 207361 diff --git a/分子动力学/Empirical interatomic potential for silicon with improved elastic properties.md b/分子动力学/Empirical interatomic potential for silicon with improved elastic properties.md new file mode 100644 index 0000000..710cac4 --- /dev/null +++ b/分子动力学/Empirical interatomic potential for silicon with improved elastic properties.md @@ -0,0 +1,4 @@ +# Empirical interatomic potential for silicon with improved elastic properties + +这是 `tersoff_1988` 的 Si 部分。使用 elasticity tensor 来拟合。 + diff --git a/分子动力学/Empirical interatomic potential for silicon with improved elastic properties.pdf b/分子动力学/Empirical interatomic potential for silicon with improved elastic properties.pdf new file mode 100644 index 0000000..c843b2e --- /dev/null +++ b/分子动力学/Empirical interatomic potential for silicon with improved elastic properties.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a73fef49e7396af5be5903f8f2fc620ab231016a3457367cbbefb75e0db4dd25 +size 167100 diff --git a/分子动力学/Empirical potential approach for defect properties in 3C-SiC.md b/分子动力学/Empirical potential approach for defect properties in 3C-SiC.md new file mode 100644 index 0000000..10fbbef --- /dev/null +++ b/分子动力学/Empirical potential approach for defect properties in 3C-SiC.md @@ -0,0 +1,4 @@ +# Empirical potential approach for defect properties in 3C-SiC + +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。 +截断能也取得很小（2.5 Å）。 diff --git a/分子动力学/Empirical potential approach for defect properties in 3C-SiC.pdf b/分子动力学/Empirical potential approach for defect properties in 3C-SiC.pdf new file mode 100644 index 0000000..543bbb4 --- /dev/null +++ b/分子动力学/Empirical potential approach for defect properties in 3C-SiC.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dcf29a721a8d21141e84e4c9ec89ab3d1bb9949357ded3ebd03854174f0097c3 +size 89838 diff --git a/分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.md b/分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.md new file mode 100644 index 0000000..a807da2 --- /dev/null +++ b/分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.md @@ -0,0 +1,19 @@ +# Modeling solid-state chemistry: Interatomic potentials for multicomponent systems + +这个是 `tersoff_1989` 势。 + +$$ + E = \frac12 \sum_{i\neq j} V_{ij} \\ + V_{ij} = f_{\text C}(r_{ij})(f_{\text R}(r_{ij}) + b_{ij}f_{\text A}(r_{ij})) +$$ + +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。 +$f_R(r)$ 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。 +$b_{ij}$ 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）。 + +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）， + 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）； +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）。 + +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）。 +$\chi_{\text{Si C}}$ 本身是使用 3C-SiC 的形成能来拟合的。 diff --git a/分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.pdf b/分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.pdf new file mode 100644 index 0000000..ce8253e --- /dev/null +++ b/分子动力学/Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d076d9dc29158d4d5b381b9f8e99cf1a6a51885a01119de7e91555c24de08ee6 +size 146102 diff --git a/分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.md b/分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.md new file mode 100644 index 0000000..3dbe1fc --- /dev/null +++ b/分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.md @@ -0,0 +1,6 @@ +# Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials + +这个是 SiC MEAM 的来源。 + +MEAM 的拟合比较复杂，有空再看。 +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。 diff --git a/分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.pdf b/分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.pdf new file mode 100644 index 0000000..3611aad --- /dev/null +++ b/分子动力学/Molecular dynamics determination of defect energetics in beta-SiC using three representative empirical potentials.pdf @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:334ce008c1c29bfec89e45e8d1dc3354b8ae7d3d37981a7820fadba10334c204 +size 951332