Youngsuk Kim
,
Youngmoon Lee
,
Dongyoul Choi
,
Chanil Kim
材料科学技术（英文）
Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials.
关键词:
Youngsuk Kim
,
Dongyoul Choi
,
Sungyeun Won
材料科学技术（英文）
In this study, MD simulations have been performed to observe the behavior of a grain boundary in an alpha -Fe plate under 2-dimensional loading. In MD simulation, the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule, and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially, four α-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential. We compared the potential energy of the grain boundary system with that of the perfect structure model. Also, we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grain boundary was studied. From this study it was clarified that in the case using Johnson potential, the obvious fracture mechanism occurs along the grain boundary, in the case of Morse potential, the diffusion of the grain boundary appears instead of the grain boundary fracture.
关键词:
Physical Review B
An elastic Ising model for CoMnO(6) chain is proposed to explain the ferroelectricity induced by collinear magnetic order in Ca(3)CoMnO(6), and then a mean-field theory with interchain spin interactions based on this model is developed. With inclusion of the dynamics of polarization domains at finite temperature, we address the rationality of our theory by the good agreement of the calculated electric polarization and dielectric susceptibility with the reported data on Ca(3)Co(2-x)Mn(x)O(6) (x approximate to 0.96) [Y. J. Choi, H. T. Yi, S. Lee, Q. Huang, V. Kiryukhin, and S.-W. Cheong, Phys. Rev. Lett. 100, 047601 (2008)], a typical diatomic Ising spin chain system, while the predicted magnetic susceptibility shows some difference from experiment, the reason of which is discussed.
关键词:
calcium compounds;cobalt compounds;dielectric polarisation;ferroelectricity;Ising model;magnetic susceptibility;multiferroics;optical susceptibility;one-dimensional oxides;magnetic-properties;multiferroics;ca3co1+xmn1-xo6
