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- W2060753429 abstract "Abstract Recently Doyama and Kogure have developed new EAM potentials of bcc metals (DK_EAM). The validity of DK_EAM potential of Fe and V is examined by calculating a thermal expansion coefficient, a phonon dispersion and properties of point defects. In Fe, a calculated thermal expansion coefficient is negative and its absolute value is much smaller than that of experimental data. The phonon dispersion relation shows fair agreements at several branch. The calculated density of state of phonon shows a lack of a peak at high frequency determined experimentally. In V, the thermal expansion coefficient is negative and the crystal volume decreases significantly during a molecular dynamics (MD) simulation at 1200 K. This means that the embedding energy and the repulsive pair potential are not calculated correctly at the position which deviates from the stable site of atoms. We calculate the property of point defects in Fe. The relaxation volume of vacancies in Fe is very small which leads to the void formation as a vacancy cluster grows to a larger cluster. A MD simulation shows that two atoms in interstitial clusters approach very closely. This suggests the repulsive pair potential in DK_EAM is weak. By combining the pair potential of DK_EAM with the classical pair potential, the DK_EAM is modified. The results are compared with the previous calculation and the experimental data." @default.
- W2060753429 created "2016-06-24" @default.
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- W2060753429 date "1999-02-01" @default.
- W2060753429 modified "2023-09-27" @default.
- W2060753429 title "Point defects and their clusters in bcc metals" @default.
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- W2060753429 doi "https://doi.org/10.1016/s0927-0256(98)00069-x" @default.
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