Papers by Keyword: Atomic Modeling

Abstract: Atomic structure model of bulk AlCoCrCuFeNi multi-principal-element alloy was build by following the principle of maximum entropy. Morse pair-potentials to describe the inter-atomic interaction among neighboring atoms in the alloy were generated directly from first-principles calculations within density-functional theory. Molecular statics simulation was carried out to achieve the optimized atomic configuration of AlCoCrCuFeNi alloy. The results show that the crystallographic behavior in lattice structure observed experimentally is just caused by the average of the disordered atomic position and composition in wide range since there is neither short-range nor long-range order in the local atomic arrangement of this kind of materials.

Abstract: An atomic scale modeling method is provided to study the buckling behavior of the single-walled carbon nanotubes. The Brenner potential is employed to describe the C-C atomic interaction,and the stable state is determined using the Norton’s method with the first- and second-order derivatives of the total energy with respect to the atomic coordinates. The reponse of single-walled carbon nanotubes under the axial compressive, twisting and buckling loads is modeled using the developed Fortran codes, and the buckling patterns are obtained. The proposed method can be used to study the mechanical property of cabon nanotubes and explore its application in the cement composite in future.