Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

Irina V. Belova, Tanvir Ahmed, Ujjal Sarder, William Yi Wang, Rafal Kozubski, Zi-kui Liu, Dirk Holland-Moritz, Andreas Meyer, Graeme E. Murch

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)124-135
Number of pages12
JournalComputational Materials Science
Volume166
DOIs
StatePublished - Aug 1 2019

Fingerprint

liquid alloys
Structure Factor
Thermodynamics
Computer Simulation
computerized simulation
Liquid
thermodynamics
Computer simulation
Liquids
Thermodynamic Limit
Partial
Chemical analysis
Pair Correlation Function
Neutron Scattering
tendencies
Phase Separation
Neutron scattering
Phase separation
Mean Square
Molecular Dynamics Simulation

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Belova, Irina V. ; Ahmed, Tanvir ; Sarder, Ujjal ; Yi Wang, William ; Kozubski, Rafal ; Liu, Zi-kui ; Holland-Moritz, Dirk ; Meyer, Andreas ; Murch, Graeme E. / Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys. In: Computational Materials Science. 2019 ; Vol. 166. pp. 124-135.
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Belova, IV, Ahmed, T, Sarder, U, Yi Wang, W, Kozubski, R, Liu, Z, Holland-Moritz, D, Meyer, A & Murch, GE 2019, 'Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys', Computational Materials Science, vol. 166, pp. 124-135. https://doi.org/10.1016/j.commatsci.2019.04.048

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys. / Belova, Irina V.; Ahmed, Tanvir; Sarder, Ujjal; Yi Wang, William; Kozubski, Rafal; Liu, Zi-kui; Holland-Moritz, Dirk; Meyer, Andreas; Murch, Graeme E.

In: Computational Materials Science, Vol. 166, 01.08.2019, p. 124-135.

Research output: Contribution to journalArticle

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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.

PY - 2019/8/1

Y1 - 2019/8/1

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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