Structure and dynamics of liquid Al1−xSix alloys by ab initio molecular dynamics simulations

Ab initio simulation: The correlation between the local melt structure and segregation behavior of Fe, V, Ti and Si in liquid Al

“…It is well known that the bond angles of perfect icosahedral clusters in the melt are 60°and 108°. Therefore, our results show that the short-range ordering in the melt tends to form distorted icosahedral structures [9]. Fig.…”

“…In particular, simulations based on ab initio molecular dynamics (AIMD) are widely used because of the higher accuracy of AIMD compared to other computational methods. The AIMD simulation method has been proven to be a powerful technique for simulating the properties of molten metal [5][6][7][8].This is especially true for Al and Al alloy melts, which have relatively simple crystalline structures; thus, extensive and deep insights into these systems have been gained [9][10][11].…”

Structural and dynamical properties of liquidCu80Si20alloy studied experimentally and byabWu1, Kramer2, Fang3 et al. 2011Phys. Rev. B301100View full textAdd to dashboardCite

“…This peak at 109° has a strong tetrahedral characteristic of amorphous Si, 23 which is also found in the study of Al 1-x Si x . 24 Even though the temperature difference is not large, the Si-Cu-Si bond-angle distributions (Fig. 3(e)) show a significant larger dependence than the other bond groups.…”

Short range orders in molten Al: An ab initio molecular dynamics study

“…Though it has successfully and precisely calculated the forces among the Al atoms and well reproduced the structures of molten Al using ab initio molecular dynamics (AIMD) [6][7][8][9][10], there is still a lack of accurate and detailed study about SROs in molten Al via AIMD and a compellent explanation for the abnormal feature of viscosities reported in Refs. [3,4] maybe due to lack of good characterization methods for SROs.…”