The effects of light elements on the elastic properties of disordered binary hcp-Fe alloys were investigated at high pressures using plane-wave density functional theory combined with the Monte Carlo special quasi-ran...The effects of light elements on the elastic properties of disordered binary hcp-Fe alloys were investigated at high pressures using plane-wave density functional theory combined with the Monte Carlo special quasi-random structure method.We found that the increase in the O content in hcp-Fe had a more pronounced effect on the sound velocity than Si,S,and C.The longitudinal wave velocity was decreased by∼6%with 2%O content,which was a much greater decrease than the values of 0.6%and 2%induced by the same content of Si and S,respectively,under high pressures.Compared with the other three light elements,the longitudinal wave velocity of the Fe-C alloy exhibited the most gradual decreasing with increasing C content.In addition,the effects of different O and S contents on the anisotropy of hcp-Fe alloys strongly depended on the variation in pressure,whereas the pressure only slightly affected the anisotropy of Fe-Si alloy systems.展开更多
基金supported by the Natural Science Foundation of Sichuan Province(2022NSFSC1826,2022NSFSC1243).
文摘The effects of light elements on the elastic properties of disordered binary hcp-Fe alloys were investigated at high pressures using plane-wave density functional theory combined with the Monte Carlo special quasi-random structure method.We found that the increase in the O content in hcp-Fe had a more pronounced effect on the sound velocity than Si,S,and C.The longitudinal wave velocity was decreased by∼6%with 2%O content,which was a much greater decrease than the values of 0.6%and 2%induced by the same content of Si and S,respectively,under high pressures.Compared with the other three light elements,the longitudinal wave velocity of the Fe-C alloy exhibited the most gradual decreasing with increasing C content.In addition,the effects of different O and S contents on the anisotropy of hcp-Fe alloys strongly depended on the variation in pressure,whereas the pressure only slightly affected the anisotropy of Fe-Si alloy systems.
