Real-world predictions from ab initio molecular dynamics simulations

B Kirchner, PJ di Dio, J Hutter - Multiscale Molecular Methods in Applied …, 2012 - Springer
In this review we present the techniques of ab initio molecular dynamics simulation
improved to its current stage where the analysis of existing processes and the prediction of …

Temperature-induced liquid-liquid transition in metallic melts: a brief review on the new physical phenomenon

FQ Zu - Metals, 2015 - mdpi.com
Understanding the nature of liquid structures and properties remains an open problem for
many fundamental and applied fields. It is well known that there is no other defined phase …

Experimental and ab initio molecular dynamics simulation studies of liquid alloy

SY Wang, MJ Kramer, M Xu, S Wu, SG Hao… - Physical Review B …, 2009 - APS
X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al 60 Cu 40
have been carried out between 973 and 1323 K. The structures obtained from our simulated …

Superheat-dependent microstructure of molten Al–Si alloys of different compositions studied by small angle neutron scattering

M Calvo-Dahlborg, PS Popel, MJ Kramer… - Journal of Alloys and …, 2013 - Elsevier
The microstructure of Al–Si alloys of hyper-(Al80Si20) hypo-(Al93Si7) and eutectic (Al87.
8Si12. 2) compositions have been investigated by Small Angle Neutron Scattering (SANS) …

Structure of molten Al–Si alloys

U Dahlborg, M Besser, M Calvo-Dahlborg… - Journal of Non …, 2007 - Elsevier
The temperature variation of the structure and microstructure of molten eutectic Al1− xSix
alloys (x= 0.122 and 0.20) have been studied by neutron diffraction and small-angle neutron …

Si coarsening of spray-formed high loading hypereutectic Al–Si alloys in the semisolid state

CH Chiang, CYA Tsao - Materials Science and Engineering: A, 2005 - Elsevier
Coarsening of spray-formed hypereutectic Al–Si alloys in the semisolid state was studied.
Three Al–Si alloys, Al–25Si, Al–35Si and Al–45Si, were employed. The effects of convection …

Density, viscosity, and diffusion coefficients in hypoeutectic Al-Si liquid alloys: an assessment of available data

DR Poirier - Metallurgical and Materials Transactions B, 2014 - Springer
This article is a review of empirical and calculated data on density, viscosity, and diffusion
coefficients in hypereutectic Al-Si liquid alloys. Many regressions of the data were effected in …

Structure, energetics, and bonding of amorphous Au–Si alloys

SH Lee, GS Hwang - The Journal of chemical physics, 2007 - pubs.aip.org
First principles periodic calculations based on gradient-corrected density functional theory
have been performed to examine the structure, energetics, and bonding of amorphous Au …

Liquid structure of Al-Si alloy: A molecular dynamics simulation

X Huang, X Dong, L Liu, P Li - Journal of Non-Crystalline Solids, 2019 - Elsevier
Abstract Liquid structure of Al-Si alloy is a long-standing issue. Using the newly-developed
Al-Si potential, we studied the liquid structure of Al-10.3 wt% Si alloy by molecular dynamics …

Ab initio molecular dynamics simulations of molten AlSi alloys

KH Khoo, TL Chan, M Kim, JR Chelikowsky - Physical Review B—Condensed …, 2011 - APS
Recent increases in computational efficiency have enabled large-scale ab initio molecular
dynamics simulations to be performed on molten eutectic Al 1− x Si x alloys (x= 0.12). Atomic …