TY - JOUR
T1 - Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys
AU - Belova, Irina V.
AU - Ahmed, Tanvir
AU - Sarder, Ujjal
AU - Yi Wang, William
AU - Kozubski, Rafal
AU - Liu, Zi Kui
AU - Holland-Moritz, Dirk
AU - Meyer, Andreas
AU - Murch, Graeme E.
N1 - Funding Information:
This research was supported by the Australian Research Council through its Discovery Project Grants Scheme (DP160101634). The author W.Y.W. would like to thank the support from the National Natural Science Foundation of China (Grant No. 51690163 ). The contribution of one of the co-authors (R.K.) was partially funded from the European Community's Seventh Framework Programme (FP7-PEOPLE-2013-IRSES) under EC-GA no. 612552. D.H.M. and A.M. like to thank the Institut Laue-Langevin (ILL) for providing beam time at the instrument D20 and for support. We thank Thomas Hansen, Helena Hartmann, Oliver Heinen, Sebastian Stüber, and Fan Yang for help during the neutron scattering measurements and for fruitful discussions. D.H.M. and A.M. also acknowledge financial support by the German DFG (SPP Phasenumwandlungen in mehrkomponentigen Schmelzen) under Grant No. Me 1958/2-3 and Ho1942/6-3.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/8
Y1 - 2019/8
N2 - In this paper, thermodynamic factors of two liquid alloys, Ni-Al and Cu-Ag, are studied by means of molecular dynamics simulation (with the most reliable embedded-atom method potentials)over both wide composition and temperature ranges. For the first time, a comparison is possible between Ni-Al (with a strong ordering tendency)and Cu-Ag (with a strong phase separation tendency). The calculations were performed based on the evaluation of pair correlation functions and mean square thermal fluctuations in composition (the thermodynamic limit of one of the Bhatia-Thornton partial structure factors, SCC). A novel but straightforward computational approach is developed and successfully applied to these calculations. In order to ensure reliability of the employed model description of Ni-Al liquid alloys, the calculated partial and total structure factors are verified by data from neutron scattering experimental measurements (performed as part of this work as well as also being available in the literature). Good agreement is observed for the structure factor SCC for all values of q including the thermodynamic limit q→0. On the other hand, for the total and Faber-Ziman partial structure factors, good agreement is observed only for q values outside the limit q→0. In addition, a similarity between the shapes of the thermodynamic factor composition dependence and the shape of the liquidus lines in both Ni-Al and Cu-Ag liquid alloys is noted. We highlight the significance of the presented computational and experimental study for developing and testing various models and frameworks.
AB - In this paper, thermodynamic factors of two liquid alloys, Ni-Al and Cu-Ag, are studied by means of molecular dynamics simulation (with the most reliable embedded-atom method potentials)over both wide composition and temperature ranges. For the first time, a comparison is possible between Ni-Al (with a strong ordering tendency)and Cu-Ag (with a strong phase separation tendency). The calculations were performed based on the evaluation of pair correlation functions and mean square thermal fluctuations in composition (the thermodynamic limit of one of the Bhatia-Thornton partial structure factors, SCC). A novel but straightforward computational approach is developed and successfully applied to these calculations. In order to ensure reliability of the employed model description of Ni-Al liquid alloys, the calculated partial and total structure factors are verified by data from neutron scattering experimental measurements (performed as part of this work as well as also being available in the literature). Good agreement is observed for the structure factor SCC for all values of q including the thermodynamic limit q→0. On the other hand, for the total and Faber-Ziman partial structure factors, good agreement is observed only for q values outside the limit q→0. In addition, a similarity between the shapes of the thermodynamic factor composition dependence and the shape of the liquidus lines in both Ni-Al and Cu-Ag liquid alloys is noted. We highlight the significance of the presented computational and experimental study for developing and testing various models and frameworks.
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U2 - 10.1016/j.commatsci.2019.04.048
DO - 10.1016/j.commatsci.2019.04.048
M3 - Article
AN - SCOPUS:85065196134
VL - 166
SP - 124
EP - 135
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -