▎ 摘　　要

NOVELTY - Predicting surface growth of graphene hard based on MD theory involves using LAMMPS simulation to calculate the self-assembly of carbon atoms on the surface of the hard alloy and the method of the graphene, under different deposition temperatures and deposition rates, predicting the growth condition of the graphene hard alloy surface, obtaining the simulation condition of high-quality graphene, the specific content 1, the calculation method uses MD simulation research graphene the growth method of the surface of the hard firstly constructing hard alloy substrate model, using conjugate gradient method, after 20 ps temperature relaxation hard the alloy substrate is stable, and then depositing carbon atoms, respectively setting the deposition rate of different deposition temperatures and carbon atoms, predicting the growth of the graphene hard to ensure the accuracy of the simulation, and using the related potential function, content 2:constructing a WC-Co substrate model. USE - Method for predicting graphene growth of graphene hard based on MD theory. ADVANTAGE - The method has guided the actual CVD production of graphene energy consumption and has shortened the experiment period. DETAILED DESCRIPTION - Predicting surface growth of graphene hard based on MD theory involves using LAMMPS simulation to calculate the self-assembly of carbon atoms on the surface of the hard alloy and the method of the graphene, under different deposition temperatures and deposition rates, predicting the growth condition of the graphene hard alloy surface, obtaining the simulation condition of high-quality graphene, the specific content 1, the calculation method uses MD simulation research graphene the growth method of the surface of the hard firstly constructing hard alloy substrate model, using conjugate gradient method, after 20 ps temperature relaxation hard the alloy substrate is stable, and then depositing carbon atoms, respectively setting the deposition rate of different deposition temperatures and carbon atoms, predicting the growth of the graphene hard in order to ensure the accuracy of the simulation, using the related potential function, content 2:constructing a WC-Co substrate model of 2.872 nm*2.872 nm*2.259 nm by LAMMPS, using periodic boundaries in X, Y directions, simulating infinite surface, using fixed boundary in the Z direction, for preventing the bottom surface from generating movement, fixing atom of 0-3 Å in Z direction, the system temperature control adopts NVT, numerical integration of dynamics equation in the system uses Verlet algorithm, 0.001ps; step length is the space group is WC (0001) crystal face and the space group is P63/mmc as the deposition surface, the decomposition and deposition of the hydrocarbon molecule are simplified to single carbon atoms deposited on the WC-Co hard surface, the actual carbon source flow is characterized by CDR, using time of interval a carbon atom to represent CDR, the unit is ps/C, co-simulating 300 carbon atom deposition method simulation set 900 K, 1300 K, and 1700 K three kinds of deposition temperature, researching the influence of temperature on the growth of the graphene to research the influence of different CDRs on the growth of graphene, the CDRs are respectively set as 2 ps/C, 4ps/C, 10 ps/C, 20ps/C simulation in the model construction, counting the five-membered ring in the simulation result, the number of the six-membered ring and seven-membered ring reflects the quality of the graphene and the flatness of the surface of the growth graphene characterized by the roughness of the graphene by comparing different deposition temperature and deposition rate, the graphene of basic unit and the flatness of graphene, determining the growth condition of high quality graphene by determining the best simulation parameter for preparing high quality graphene, providing prediction for chemical vapour deposition preparation graphene.