Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

Jiajia Han, William Yi Wang, Cuiping Wang, Yi Wang, Xingjun Liu, Zi-kui Liu

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

To improve the quality of the predicted thermodynamic properties of liquid alloy containing ferromagnetic transition metal with a highly non-ideal structure, a procedure has been introduced based on ab initio molecular dynamics simulation. In the context of this approach, the thermodynamic properties are physically described and the thermodynamic quantities can be rigorously predicted. As an example, the thermodynamic properties of liquid Al-Fe alloys are calculated as a function of temperature and composition. It is found a good agreement between the calculated and experimental data for the enthalpy and entropy of mixing for liquid pure metal (Al, Fe) and alloys (Al-Fe). In addition, the procedure proposed in the present study can be extended to any multicomponent metal systems.

Original languageEnglish (US)
Pages (from-to)44-53
Number of pages10
JournalFluid Phase Equilibria
Volume360
DOIs
StatePublished - Dec 25 2013

Fingerprint

liquid alloys
Molecular dynamics
Thermodynamic properties
thermodynamic properties
molecular dynamics
Computer simulation
Liquids
simulation
liquids
metals
enthalpy
transition metals
Liquid metals
entropy
Transition metals
Enthalpy
thermodynamics
Entropy
Metals
Thermodynamics

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation",
abstract = "To improve the quality of the predicted thermodynamic properties of liquid alloy containing ferromagnetic transition metal with a highly non-ideal structure, a procedure has been introduced based on ab initio molecular dynamics simulation. In the context of this approach, the thermodynamic properties are physically described and the thermodynamic quantities can be rigorously predicted. As an example, the thermodynamic properties of liquid Al-Fe alloys are calculated as a function of temperature and composition. It is found a good agreement between the calculated and experimental data for the enthalpy and entropy of mixing for liquid pure metal (Al, Fe) and alloys (Al-Fe). In addition, the procedure proposed in the present study can be extended to any multicomponent metal systems.",
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year = "2013",
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Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation. / Han, Jiajia; Wang, William Yi; Wang, Cuiping; Wang, Yi; Liu, Xingjun; Liu, Zi-kui.

In: Fluid Phase Equilibria, Vol. 360, 25.12.2013, p. 44-53.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

AU - Han, Jiajia

AU - Wang, William Yi

AU - Wang, Cuiping

AU - Wang, Yi

AU - Liu, Xingjun

AU - Liu, Zi-kui

PY - 2013/12/25

Y1 - 2013/12/25

N2 - To improve the quality of the predicted thermodynamic properties of liquid alloy containing ferromagnetic transition metal with a highly non-ideal structure, a procedure has been introduced based on ab initio molecular dynamics simulation. In the context of this approach, the thermodynamic properties are physically described and the thermodynamic quantities can be rigorously predicted. As an example, the thermodynamic properties of liquid Al-Fe alloys are calculated as a function of temperature and composition. It is found a good agreement between the calculated and experimental data for the enthalpy and entropy of mixing for liquid pure metal (Al, Fe) and alloys (Al-Fe). In addition, the procedure proposed in the present study can be extended to any multicomponent metal systems.

AB - To improve the quality of the predicted thermodynamic properties of liquid alloy containing ferromagnetic transition metal with a highly non-ideal structure, a procedure has been introduced based on ab initio molecular dynamics simulation. In the context of this approach, the thermodynamic properties are physically described and the thermodynamic quantities can be rigorously predicted. As an example, the thermodynamic properties of liquid Al-Fe alloys are calculated as a function of temperature and composition. It is found a good agreement between the calculated and experimental data for the enthalpy and entropy of mixing for liquid pure metal (Al, Fe) and alloys (Al-Fe). In addition, the procedure proposed in the present study can be extended to any multicomponent metal systems.

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