ZrおよびTiに対する原子間ポテンシャルの評価(<特集>分子動力学シミュレーション)

概要

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The embedding atom method(EAM)or the Finnis-Sinclair potentials of Zr and Ti by Pasianot, Oh, and Ackland are compared, and are used to simulate wide range of static and defect properties under the same conditions.The EAM potential for Zr based on Pasianot is detemined by the authors with careful selection of experimental data necessary to define parameters in the potential.Selected potentials show similar static properties like lattice constants, cohesive energy, or elastic constants.However, more complicated properties that include interstitial formation energy and interstitial formation volume are not comparable, especially low in potentials that take account of the effect of internal strain.The reason for this tendency is attributed to the difference of deformation field around an interstitial.
社団法人日本材料学会の論文
2000-03-15