Wang-Landau 몬테카를로 법의 κ-카바이드에의 적용에 대한 연구

Abstract

The Monte Carlo (MC) method is a class of computational algorithms that rely on repeated random sampling to simulate complex statistical behaviors and compute their results. In physics and material science, the MC method is especially useful for simulating systems with many coupled degrees of freedom. In this article, the application of MC method on the physical problems was dealt, by introducing the relationship with thermodynamics and statistical mechanics. The Wang-Landau algorithm, which is one of the non-Boltzmann reweighting sampling methods, is known for its efficiency and wide applicability on various problems. It estimates the density of states (DOS) of the objective material system by histogram reweighting, and calculate properties of the system at wide range of temperatures with the estimated DOS. We developed the program code of the Wang-Landau algorothm and tested the feasibility of the code with simple models. And we made a ‘cell gas’ model which deals each cell of structure as a non-interacting gas. Finally, with the code and the model, we calculated basic thermodynamic properties of κ-carbide.