Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation
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.
J.J.Han C.P.Wang X.J.Liu
Department of Materials Science and Engineering, College of Materials, Xiamen University,Xiamen 361005
国内会议
桂林
英文
47-47
2015-11-03（万方平台首次上网日期，不代表论文的发表时间）