论文标题
钻石合成中催化合金和石墨的重结晶特性
Recrystallization Characteristics of Catalytic Alloy and Graphite in Diamond Synthesis
论文作者
论文摘要
我们首先考虑在催化方法中超高压和高温的条件下，在钻石合成过程中催化合金和石墨的重结晶特性。在钻石合成过程中，金属通过压力增加而变形，然后随着温度的升高而重结晶。随着催化金属的重结晶，石墨粒子的形状在与催化剂接触但在相反区域的任何形状的区域中处于球形形状。此外，我们使用第一种原理方法来计算牙龈结构的电子电荷密度分布和粘性能量，以研究高温催化剂合成中瞬时金属元件和碳原子之间的相互相互作用。确定晶格恒定参数后，我们通过从组成晶体的原子的总能量的总和中减去晶体的总能量来获得内聚能，并将其除以原子的数量。因此，应理论上分析催化剂对钻石合成的影响。
We first consider the recrystallization characteristics of catalysis alloy and graphite in the process of diamond synthesis under the condition of super high pressure and high temperature in catalysis method. In the process of diamond synthesis catalysis metal is plastically deformed by increase of pressure and then recrystallized as increasing the temperature. As catalysis metal is recrystallized, the shape of graphite particle is in spherical shape in the region contacting with the catalyst but in any shape in the opposite region. In addition, we calculate the electron charge density distribution and cohesive energies of cementite structure using the first principle method to investigate the reciprocal interaction between transient metal elements and carbon atoms in high-temperature catalyst synthesis. After determination of lattice constant parameters, we obtain the cohesive energy by subtracting the total energy of the crystal from the summation of total energies of atoms composing the crystal and dividing it by the number of atoms. Therefore, the effect of the catalyst on the diamond synthesis is to be analyzed theoretically.
