【摘 要】
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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 a
【机 构】
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Department of Materials Science and Engineering, College of Materials, Xiamen University,Xiamen 3610
【出 处】
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第十七届全国相图学术会议暨相图与材料设计国际研讨会
论文部分内容阅读
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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