三元合金形成焓理论模型及其在铝合金相变预测中的应用研究
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摘要
合金的形成焓是合金热力学的最为重要的基本参数之一,多元合金的形成焓对于冶金、材料及其制备过程模拟和工艺优化都具有极为重要的作用。通过实验研究合金的热力学性质需要测定的数据量极为庞大,并且受到实验条件的限制,要测出所有合金的热力学参数是极为困难的,因此,从理论上预测合金热力学性质是必要的。本文针对三元系合金研究影响形成焓的因素并建立预测形成焓的理论模型,对于进一步研究多元系合金的形成焓及实际应用都具有十分重要的意义。
本文通过分析现有计算三元合金形成焓模型,找出了影响三元合金形成焓的主要因素——组元的电子密度、电负性和原子间接触的表面积的变化。研究发现,当向二元系中添加第三组元时,原组元的电子密度、电负性等参数的变化量与其和第三组元的电负性的平均值成正比,得到三元系中的二元子系形成焓的计算模型,从而建立了三元合金形成焓理论模型。本文就Ni36Zr64Al、Al27Ni73Cu、Ni4Cu6Al、Cu49Al51Ni、Al62Zr38Cu、Zr2Cu8Al等合金的形成焓进行了理论预测,并与实验值和现在较流行的几何模型(周国治模型、Toop模型)进行了比较,计算结果与实验吻合,其精度高于周国治模型和Toop模型的预测结果。将本文模型应用于合金的过剩Gibbs自由能的预测中,计算简便而且效果较好,对合金Sb-Bi-Ga的计算结果与实验值基本吻合。本文还对铝合金相变预测进行了初步研究,利用热力学模型来计算合金的相变点,对Al-Si合金的富Al区的计算结果与相图数据吻合较好。
通过本文研究得出电子密度、电负性、原子间接触的表面积等影响合金形成焓的主要参数的变化规律,以此建立的三元合金的形成焓理论模型对于凝固过程跨尺度计算机模拟及合金制备过程工艺参数优化具有实用价值。
The formation enthalpy is the most important thermodynamic parameters of alloy. The formation enthalpy of multi-alloy plays an important role in metallurgy, materials processing as well as the multiscal simulation of microstructural evolution and properties of alloys in the forming process. It is hard to experimentally measure all of the thermodynamic parameters for all alloys because of the tremendous amount of data as well as the limited experimental conditions. Therefore, it is necessary to theoretically predict thermodynamic properties of alloys. This paper studied the main factors influencing the formation enthalpy of ternary alloy and has established a theoretical model of formation enthalpy for ternary alloy. It is of great significance for the further study of the formation enthalpy for commercial alloy and practical applications.
Theoretical analysis shows that the change of the electron density, the electronegativity and the atomic contact surface area has a large influence on the formation enthalpy. It is found that when adding to the binary system a third alloying element, the change of the electron density and electronegativity of the original component is proportional to the average value of electronegativity of said component and the third one. Thus we obtain the contribution of corresponding binary sub-system of the investigated system. Finally the model of formation enthalpy for ternary alloys is established. By using the proposed model, the formation enthalpy of such alloys as Ni64Zr36Cu, Ni36Zr64Cu, Ni36Zr64Al, Al27Ni73Cu, Ni4Cu6Al, Cu49Al51Ni, Al62Zr38Cu, Zr2Cu8Al, etc., is predicted. The calculated results are superior to that of Zhou model and Toop model, and well consistent with the experimental results. The application of the present model to the estimation of the excess Gibbs free energy of alloys is simple and effective. The calculated result for Sb-Bi-Ga alloy is in good agreement with the experimental data. In this paper, a preliminary study was made to calculate the phase-transformation of alloys. The calculated result for Al-Si alloys in Al-rich zone is in agreement with the phase diagram data.
The influence of the change of the electron density, electronegativity, atomic surface area of contact affect on the formation enthalpy of alloy is obtained in this dissertation. The established model for tenary alloys can be used for the multiscale simulation of the materials forming process as well as the optimization of the processing parameters.
本文通过分析现有计算三元合金形成焓模型,找出了影响三元合金形成焓的主要因素——组元的电子密度、电负性和原子间接触的表面积的变化。研究发现,当向二元系中添加第三组元时,原组元的电子密度、电负性等参数的变化量与其和第三组元的电负性的平均值成正比,得到三元系中的二元子系形成焓的计算模型,从而建立了三元合金形成焓理论模型。本文就Ni36Zr64Al、Al27Ni73Cu、Ni4Cu6Al、Cu49Al51Ni、Al62Zr38Cu、Zr2Cu8Al等合金的形成焓进行了理论预测,并与实验值和现在较流行的几何模型(周国治模型、Toop模型)进行了比较,计算结果与实验吻合,其精度高于周国治模型和Toop模型的预测结果。将本文模型应用于合金的过剩Gibbs自由能的预测中,计算简便而且效果较好,对合金Sb-Bi-Ga的计算结果与实验值基本吻合。本文还对铝合金相变预测进行了初步研究,利用热力学模型来计算合金的相变点,对Al-Si合金的富Al区的计算结果与相图数据吻合较好。
通过本文研究得出电子密度、电负性、原子间接触的表面积等影响合金形成焓的主要参数的变化规律,以此建立的三元合金的形成焓理论模型对于凝固过程跨尺度计算机模拟及合金制备过程工艺参数优化具有实用价值。
The formation enthalpy is the most important thermodynamic parameters of alloy. The formation enthalpy of multi-alloy plays an important role in metallurgy, materials processing as well as the multiscal simulation of microstructural evolution and properties of alloys in the forming process. It is hard to experimentally measure all of the thermodynamic parameters for all alloys because of the tremendous amount of data as well as the limited experimental conditions. Therefore, it is necessary to theoretically predict thermodynamic properties of alloys. This paper studied the main factors influencing the formation enthalpy of ternary alloy and has established a theoretical model of formation enthalpy for ternary alloy. It is of great significance for the further study of the formation enthalpy for commercial alloy and practical applications.
Theoretical analysis shows that the change of the electron density, the electronegativity and the atomic contact surface area has a large influence on the formation enthalpy. It is found that when adding to the binary system a third alloying element, the change of the electron density and electronegativity of the original component is proportional to the average value of electronegativity of said component and the third one. Thus we obtain the contribution of corresponding binary sub-system of the investigated system. Finally the model of formation enthalpy for ternary alloys is established. By using the proposed model, the formation enthalpy of such alloys as Ni64Zr36Cu, Ni36Zr64Cu, Ni36Zr64Al, Al27Ni73Cu, Ni4Cu6Al, Cu49Al51Ni, Al62Zr38Cu, Zr2Cu8Al, etc., is predicted. The calculated results are superior to that of Zhou model and Toop model, and well consistent with the experimental results. The application of the present model to the estimation of the excess Gibbs free energy of alloys is simple and effective. The calculated result for Sb-Bi-Ga alloy is in good agreement with the experimental data. In this paper, a preliminary study was made to calculate the phase-transformation of alloys. The calculated result for Al-Si alloys in Al-rich zone is in agreement with the phase diagram data.
The influence of the change of the electron density, electronegativity, atomic surface area of contact affect on the formation enthalpy of alloy is obtained in this dissertation. The established model for tenary alloys can be used for the multiscale simulation of the materials forming process as well as the optimization of the processing parameters.
引文
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3.康皓.ZL201合金半固态模锻及数值模拟[D],东北大学硕士论文,2006.
4.谢水声,潘洪平,丁志勇.半固态金属加工技术研究现状与应用[J],塑性工程学报,2002,9(2)：1-10.
5.徐骏,田战峰,曾怡丹,张志峰,石力开.铝合金半固态加工技术的应用研究[J],特种铸造及有色合金,2007压铸专刊,334-338.
6.杨卯生,毛卫民,钟雪友.半固态合金成形的技术现状与展望[J],包头钢铁学院学报,2001,20(2)：187-194.
7.丁志勇.半固态铝合金触变成形的成形特性及数学模型的研究[D],北京：北京有色金属研究总院,2002.
8.刘延辉,李宝成.铝和铝合金的特点及铝合金的强化[J],黑龙江科技信息,科苑论谈.
9.吕兰兰.高性能ZL107合金的优化设计及应能研究[D],武汉：武汉理工大学,2006.
10.刘世兴,张宪铭.变形铝合金通用化和系列化研究[J],航空标准化与质量,1999,(2)：12-16.
11.徐崇义,李念奎.2XXX系铝合金强韧化的研究与发展[J],轻合金加工技术,2005,33(16)：13-17.
12.扬首杰.新型高强铝合金的强韧化研究[D],北京：北京航空材料研究院,2008.
13.何立子,崔建忠Al-Mg-Si系合金组织性能[D],沈阳：东北大学,2001.
14.丁向群,何国求,陈成澍,刘小山,朱正宇.6000系汽车车用铝合金的研究应用进展[J],材料科学与工程学报,2005,23(2)：302-305.
15.刘昌斌,夏长清,戴晓元.高强高韧铝合金的研究现状及发展趋势[J],矿冶工程,2003,23(5)：74-79.
16.林学丰.高强高韧铝合金国内外发展趋势[J],铝加工,1999,22(1)：52-55.
17.田福泉,李念奎,崔建忠.超高强铝合金强韧化的发展过程及方向[J],轻合金加 工技术,2005,33(12)：1-9.
18.林顺岩,林君,田士.铝合金新材料的研制与发展方向[J],铝加工—学术综论,2007,173(1)：29-34.
19.贾泮江,陈邦蜂.高强高韧铸造铝合金的研究现状及发展[J],中国航空学会2007年学术年会,材料专题02.
20.李元元,郭国文,罗宗强,龙雁.高强韧铸造铝合金材料研究进展[J],特种铸造及有色合金,2000,(6)：45-47.
21. Daw M S, Baskes M. Embedded atom method:Derivation and application to impurities, surfaces, and other defects in metals [J], Phys.Rev.B,1984,33(13):6443-6449.
22. Daw M S, Baskes M. Semiempirical quantum mechanical calculation of hydrogen embrittlement in metals [J], Phy.Rev.Lett,1983,50(17):1285-1293.
23. Clementi E, Roetti C. At.Data Nata Nucl.Data Tables,1981,26:197-202.
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