摘要
Kinetic Monte Carlo （KMC） is a widely used method for studying the evolution of materials at the microcosmic level. At present, while there are many simulation software programs based on this algorithm, most focus on the verification of a certain phenomenon and have no analog-scale requirement, so many are serial in nature. The dynamic Monte Carlo algorithm is implemented using a parallel framework called SPPARKS, but Jt does not support the Embedded Atom Method （EAM） potential, which is commonly used in the dynamic simulation of metal materials. Metal material - the preferred material for most containers and components -- plays an important role in many fields, including construction engineering and transportation. In this paper, we propose and describe the development of a parallel software program called CrystaI-KMC, which is specifically used to simulate the lattice dynamics of metallic materials. This software uses MPI to achieve a parallel multiprocessing mode, which avoid the limitations of serial software in the analog scale. Finally, we describe the use of the paralleI-KMC simulation software CrystaI-KMC in simulating the diffusion of vacancies in iron, and analyze the experimental results. In addition, we tested the performance of CrystaI-KMC in ＂meta -Era＂ supercomputing clusters, and the results show the CrystaI-KMC parallel software to have good parallel speedup and scalability.
Kinetic Monte Carlo （KMC） is a widely used method for studying the evolution of materials at the microcosmic level. At present, while there are many simulation software programs based on this algorithm, most focus on the verification of a certain phenomenon and have no analog-scale requirement, so many are serial in nature. The dynamic Monte Carlo algorithm is implemented using a parallel framework called SPPARKS, but Jt does not support the Embedded Atom Method （EAM） potential, which is commonly used in the dynamic simulation of metal materials. Metal material - the preferred material for most containers and components -- plays an important role in many fields, including construction engineering and transportation. In this paper, we propose and describe the development of a parallel software program called CrystaI-KMC, which is specifically used to simulate the lattice dynamics of metallic materials. This software uses MPI to achieve a parallel multiprocessing mode, which avoid the limitations of serial software in the analog scale. Finally, we describe the use of the paralleI-KMC simulation software CrystaI-KMC in simulating the diffusion of vacancies in iron, and analyze the experimental results. In addition, we tested the performance of CrystaI-KMC in ＂meta -Era＂ supercomputing clusters, and the results show the CrystaI-KMC parallel software to have good parallel speedup and scalability.
基金
supported by the National Key R & D Program of China (Nos. 2017YFB0202003 and 2017YFB0202 104)
