Recrystallization Characteristics of Catalytic Alloy and Graphite in Diamond Synthesis

TL;DR

This paper investigates the recrystallization behavior of catalytic alloys and graphite during diamond synthesis under extreme pressure and temperature, combining experimental observations with first-principles calculations to understand catalyst effects.

Contribution

It provides a detailed analysis of the recrystallization process and the atomic interactions in catalytic diamond synthesis using both experimental and theoretical methods.

Findings

Recrystallization causes catalyst metal to deform and reshape graphite particles.

Electron charge density and cohesive energies were calculated to understand metal-carbon interactions.

The catalyst influences diamond formation through atomic-level interactions.

Abstract

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.