Al-Mg-TM合金的热性质及Mg_(97)Zn_1Y_2中24R型长周期相的微结构
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摘要
拥有密度轻、比强度和比刚度高、易于回收等优良性能的镁合金以及铝镁合金是一种良好的轻质结构材料,已经被广泛运用到了汽车工业,航天航空工业,微电子工业中。但是比较差的高温力学性能也限制了它们在更为广阔的空间发挥作用。为进一步改善这些合金的性能,虽进行了大量的实验探索,但理论研究相对较少。为此,本文运用第一性原理计算研究Al-Mg-TM(TM=Sc、Zr)合金的热性质及Mg_(97)Zn_1Y_2中24R型长周期结构。论文的主要内容如下:
利用密度泛函理论,并结合密度泛函微扰理论对Al-Mg-TM(TM=Sc、Zr)合金中的二元面心立方结构相(Al_3Mg、Al_3Sc和Al_3Zr)在不同的温度和压强下的热性质做了比较详细的研究,并与纯Al的热性质做了比较。开始是通过密度泛函微扰理论获得了声子谱。同时还利用准谐近似获得了这些二元面心立方结构相自由能,从而可以得到多种以温度和压强为函数的热学量,比如:热格临爱森常数、热容、热膨胀系数以及熵,对它们的变化趋势也做了详细的讨论。还对Al_3Zr的绝热体模量以及等温体模量做了研究。这些研究结果为这个材料的设计与技术运用提供了非常有用的信息。
基于密度泛函理论和密度泛函微扰理论,研究了Al-Mg-TM(TM=Sc、Zr)合金中的三元合金Al-Mg-Sc、Al-Mg-Zr以及四元合金Al-Mg-Sc-Zr的热性质。对这几种合金的声子谱,及以温度和压强为函数的热学量(热格临爱森常数、定体热容、定压热容、热膨胀系数、绝热体模量、等温体模量以及熵)做了详细的研究和讨论。研究的结果表明了四元合金Al-Mg-Sc-Zr的热膨胀系数非常明显地小于三元合金Al-Mg-Sc、Al-Mg-Zr的。同时还发现四元合金Al-Mg-Sc-Zr的热膨胀系数及绝热体模量的变化特征也明显的不同于三元合金Al-Mg-Sc、Al-Mg-Zr的。
运用基于密度泛函理论的第一性原理对Mg_(97)Zn_1Y_2合金中的有奇异性能的24R型长周期相的微结构进行了研究。研究结果确定了添加的Y和Zn原子的位置,表明了这些添加的Y和Zn原子首先是富集在长周期相的两端的层错层,然后是少部分的添加的Y和Zn原子分布在长周期相的中间的层错层。同时还发现这些富集在层错层的添加原子是沿着对角线分布。并进一步研究了24R型长周期相的结构稳定性和电子态密度。
As lightweight structural materials with a good combination of mechanical properties such as low density, good stiffness, the highest strength-to-weight-ratio, especially the significant advantages of easy-recycling, Mg alloys and Al-Mg alloys have been applied extensively in the field of automotive, aerospace and microelectronic industries. However, applications of these alloys are still restrained due to the limited mechanical properties at high temperature. In order to further improve their properties, many experimental investigations have been performed. However, the theoretical study is very scarce. In this dissertation, First principles calculations have been carried out for study of thermal properties of Al-Mg-TM(TM=Sc、Zr) alloys and the microstructure of 24R-type LPSO phase. The main contents of the dissertation are as following:
Ab inito density functional theory (DFT) and density function perturbation theory (DFPT) have been used to investigate the thermal properties of the face-center-cubic (fcc) Al_3X (X=Mg、Sc、Zr) alloys over a wide range of pressure and temperature, in comparison with fcc Al. Phonon dispersions were obtained at equilibrium and strained configurations by density functional perturbation theory. Using the quasiharmonic approximation for the free energy, several thermal quantities of interest such as thermal Grüneisen parameter, heat capacity, thermal expansion coefficient, and entropy, were calculated as a function of temperature and pressure, as well as adiabatic bulk modulus and isothermal bulk modulus of Al_3Zr, and the variation features of these quantities were discussed in details. The present investigation provides useful information for design and applications of technologically relevant Al-based alloys.
Ab initio density functional theory (DFT) and density function perturbation theory (DFPT) have also been used to investigate the thermal properties of the Al-Mg-Sc、Al-Mg-Zr and Al-Mg-Sc-Zr alloys over a wide range of temperature and pressure. Phonon dispersions were obtained at equilibrium and strained configurations by DFPT. Using the quasiharmonic approximation (QHA) for the free energy, several physical quantities of interest such as thermal Grüneisen parameter, heat capacity at constant pressure and at constant volume, thermal expansion coefficient, entropy, adiabatic bulk modulus and isothermal bulk modulus as a function of temperature and pressure are calculated and discussed. The present results show that the thermal expansion coefficient of the Al-Mg-Sc-Zr is far lower than that of Al-Mg-Sc and Al-Mg-Zr, and the variation feature in the adiabatic bulk modulus and isothermal bulk modulus for the Al-Mg-Sc-Zr are also very different from that of Al-Mg-Sc and Al-Mg-Zr.
The first-principles calculation based on density functional theory has been carried out to study the microstructural feature of the novel 24R-type long period stacking ordered structure in Mg_(97)Zn_1Y_2 alloy. The lattice positions of the Y and Zn atoms are determined theoretically, it is shown that the additive atoms are firstly enriched in the stacking fault layers at the two ends, a small amount are distributed in the interior stacking fault layers of the structure. And the arrangement of these Y and Zn atoms trends to be along the diagonal line of the unit cell. The structural stability is analyzed and the electronic density of state is discussed as well as.
利用密度泛函理论,并结合密度泛函微扰理论对Al-Mg-TM(TM=Sc、Zr)合金中的二元面心立方结构相(Al_3Mg、Al_3Sc和Al_3Zr)在不同的温度和压强下的热性质做了比较详细的研究,并与纯Al的热性质做了比较。开始是通过密度泛函微扰理论获得了声子谱。同时还利用准谐近似获得了这些二元面心立方结构相自由能,从而可以得到多种以温度和压强为函数的热学量,比如:热格临爱森常数、热容、热膨胀系数以及熵,对它们的变化趋势也做了详细的讨论。还对Al_3Zr的绝热体模量以及等温体模量做了研究。这些研究结果为这个材料的设计与技术运用提供了非常有用的信息。
基于密度泛函理论和密度泛函微扰理论,研究了Al-Mg-TM(TM=Sc、Zr)合金中的三元合金Al-Mg-Sc、Al-Mg-Zr以及四元合金Al-Mg-Sc-Zr的热性质。对这几种合金的声子谱,及以温度和压强为函数的热学量(热格临爱森常数、定体热容、定压热容、热膨胀系数、绝热体模量、等温体模量以及熵)做了详细的研究和讨论。研究的结果表明了四元合金Al-Mg-Sc-Zr的热膨胀系数非常明显地小于三元合金Al-Mg-Sc、Al-Mg-Zr的。同时还发现四元合金Al-Mg-Sc-Zr的热膨胀系数及绝热体模量的变化特征也明显的不同于三元合金Al-Mg-Sc、Al-Mg-Zr的。
运用基于密度泛函理论的第一性原理对Mg_(97)Zn_1Y_2合金中的有奇异性能的24R型长周期相的微结构进行了研究。研究结果确定了添加的Y和Zn原子的位置,表明了这些添加的Y和Zn原子首先是富集在长周期相的两端的层错层,然后是少部分的添加的Y和Zn原子分布在长周期相的中间的层错层。同时还发现这些富集在层错层的添加原子是沿着对角线分布。并进一步研究了24R型长周期相的结构稳定性和电子态密度。
As lightweight structural materials with a good combination of mechanical properties such as low density, good stiffness, the highest strength-to-weight-ratio, especially the significant advantages of easy-recycling, Mg alloys and Al-Mg alloys have been applied extensively in the field of automotive, aerospace and microelectronic industries. However, applications of these alloys are still restrained due to the limited mechanical properties at high temperature. In order to further improve their properties, many experimental investigations have been performed. However, the theoretical study is very scarce. In this dissertation, First principles calculations have been carried out for study of thermal properties of Al-Mg-TM(TM=Sc、Zr) alloys and the microstructure of 24R-type LPSO phase. The main contents of the dissertation are as following:
Ab inito density functional theory (DFT) and density function perturbation theory (DFPT) have been used to investigate the thermal properties of the face-center-cubic (fcc) Al_3X (X=Mg、Sc、Zr) alloys over a wide range of pressure and temperature, in comparison with fcc Al. Phonon dispersions were obtained at equilibrium and strained configurations by density functional perturbation theory. Using the quasiharmonic approximation for the free energy, several thermal quantities of interest such as thermal Grüneisen parameter, heat capacity, thermal expansion coefficient, and entropy, were calculated as a function of temperature and pressure, as well as adiabatic bulk modulus and isothermal bulk modulus of Al_3Zr, and the variation features of these quantities were discussed in details. The present investigation provides useful information for design and applications of technologically relevant Al-based alloys.
Ab initio density functional theory (DFT) and density function perturbation theory (DFPT) have also been used to investigate the thermal properties of the Al-Mg-Sc、Al-Mg-Zr and Al-Mg-Sc-Zr alloys over a wide range of temperature and pressure. Phonon dispersions were obtained at equilibrium and strained configurations by DFPT. Using the quasiharmonic approximation (QHA) for the free energy, several physical quantities of interest such as thermal Grüneisen parameter, heat capacity at constant pressure and at constant volume, thermal expansion coefficient, entropy, adiabatic bulk modulus and isothermal bulk modulus as a function of temperature and pressure are calculated and discussed. The present results show that the thermal expansion coefficient of the Al-Mg-Sc-Zr is far lower than that of Al-Mg-Sc and Al-Mg-Zr, and the variation feature in the adiabatic bulk modulus and isothermal bulk modulus for the Al-Mg-Sc-Zr are also very different from that of Al-Mg-Sc and Al-Mg-Zr.
The first-principles calculation based on density functional theory has been carried out to study the microstructural feature of the novel 24R-type long period stacking ordered structure in Mg_(97)Zn_1Y_2 alloy. The lattice positions of the Y and Zn atoms are determined theoretically, it is shown that the additive atoms are firstly enriched in the stacking fault layers at the two ends, a small amount are distributed in the interior stacking fault layers of the structure. And the arrangement of these Y and Zn atoms trends to be along the diagonal line of the unit cell. The structural stability is analyzed and the electronic density of state is discussed as well as.
引文
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