第一性原理方法计算几种材料高压下的相变和弹性性质
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摘要
高压物理学作为一门研究物质在高压作用下的物理行为的学科,越来越受到人们的重视。材料的高压行为一般出现在行星中心、恒星、以及自然或人为的爆炸过程中。材料在高压下会表现出和常压下不同的性质,其中一个很有趣的现象就是在某一压强下,原子排列可能发生突然的改变,即结构相变。研究材料的相变对于得到材料的相图,了解材料的性质具有很重要的意义。在材料的性质中,弹性性质是一个很重要的研究对象。固体的弹性常数在研究固体的力学性能和动态性能方面具有很重要的作用。这些参数在晶体的力学性能和动态性能之间起到了一个很好的桥梁作用;它们还可以用来作为研究原子间作用力的方法。这些参数提供的是材料的稳定性和硬度方面的信息。本文共分为六章。
第一章介绍了高压实验原理和高压相变计算的研究进展。高压实验原理介绍的是金刚石对顶砧的原理以及测量压强的方法;研究进展方面,介绍了单原子材料,AB型化合物以及复杂材料相变的研究进展,同时还比较了两种计算方法,总能计算方法和分子动力学方法的优缺点。
第二章简单介绍了采用赝势平面波表述的第一性原理分子动力学的基本原理以及计算软件CPMD的使用说明。
第三章研究了二硫化碳在高压下的相变。二硫化碳是和二氧化碳同族的化合物,它的相变最早是在1941年进行的。经过很多人的努力,已经得到了一个比较好的相图。但是,最近在研究二氧化碳相变的时候发现它在高温高压下会形成类似二氧化硅的结构,作为和二氧化碳同族的二硫化碳,理论上也应该具有相似的性质,而这些是在以前的研究中所没有得到的。我们采用分子动力学结合总能计算方法计算了二硫化碳在常温高压下的性质。预测了一个在大约10.6 GPa,从Cmca到β-石英的相变。同时,高温高压下的计算表明二硫化碳在大约1000 K,20 GPa的时候就会分解为原子形态的碳和硫。
第四章研究了氧化镉和硫化镁的高压相变,以及弹性性质随压强的变化。氧化镉是IIB-VIA半导体化合物,它的高压相变是从RS到CsCl的相变,实验上得到的相变压强大约在90.4 GPa。我们采用总能计算方法,简单的Buckingham势计算了氧化镉的相变。同样预测到从RS到CsCl的相变,相变压强大约在95 GPa,与前面的结果符合的比较好。同时我们还计算了RS结构下弹性性质随压强的变化。
硫化镁的高压相变已经被人研究过,预测了一个从RS到CsCl的相变,发生在超过160 GPa。同时实验上已经合成出来了具有ZB结构的硫化镁晶体。我们采用第一性原理方法计算了RS和ZB结构下的硫化镁的弹性性质随压强的变化。计算表明在平衡态下这两个结构的焓基本相等,这就解释了实验上可以合成ZB硫化镁的原因。同时弹性性质的计算表明ZB结构是非常不稳定的,大约在超过5 GPa就不能存在了。除了弹性性质以外,通过弹性常数得到的德拜温度,以及声速等也在我们的计算之中。
第五章研究了氧化锌和硫化锌纳米管的弹性性质。氧化锌和硫化锌纳米管是在最近的研究中受到较多关注的材料。到现在为止已经有很多种方法来合成,但是在结构和弹性性质方面却很少有人研究。我们研究了这两种纳米管结构和弹性性质随管径的变化。两类纳米管的变化规律都与碳纳米管的变化规律相似。但是在杨氏模量的计算中发现硫化锌纳米管的杨氏模量要远小于氧化锌纳米管。
第六章对前面的内容进行了总结。
High pressure physics is a subject that studies the physical behavior of material under high pressures, and is becoming more and more important. Materials at high pressures occur at the centers of planets and in stars and in both natural and man-made explosions. The properties of the material under high pressure may be very different from those under normal conditions. One of the interesting phenomena is that under certain pressure a sudden change in the arrangement of the atoms may occur, i.e., a structural phase transition. Studying the phase transition of material has very important effect in phase diagram and properties. In these properties, the elastic property is a very important part. The elastic constants of solids give important information on their mechanical and dynamical properties. These parameters provide a link between the mechanical and dynamic behavior of crystals, and may be used as a means of probing the inter-atomic forces. In particular, they provide information on the stability and stiffness of materials. The thesis is made of six chapters.
In Chapter One, we introduce the principle of high-pressure experiment and the development of high pressure phase transition study in calculation. In section "the principle of high pressure experiment", we mainly introduce the principle of the diamond anvil cell (DAC) and the measurement of pressure; in section "the development of high pressure phase transition study in calculation", we introduce the development of single atom materials, AB-type materials and complex compounds, and the advantage and disadvantage of two method: total energy calculation and molecular dynamics method.
In Chapter Two, we give introduction to the first principle molecular dynamics based on pseudo-potential and plane wave functions. How to use program CPMD is also mentioned.
In Chapter Three, we study the high pressure phase transition of CS_2 . CS_2 and CO_2 are compounds in same group. The phase transition of CS_2 was first investigated at 1941. Since then, many people had studied this material, and then a phase diagram was obtained. At recent times, people found that under high pressure and high temper- ature, CO_2 can change to a structure like SiO_2. Then we got an idea that CS_2 may be have the same property at high pressure and high temperature and this was never see in the former studies. By using molecular dynamic combined total energy calculation method, we studied the phase transition of CS_2 at room temperature and high pressure. We predict a phase transition from Cmca toβ-quartz at about 10.6 GPa. And when temperature is about 1000 K and pressure is 20 GPa, the dissociation of CS_2 into its constituent elements C and S were observed.
In Chapter Four, the high pressure phase transition and elastic properties changed with pressure of CdO and MgS were investiged. CdO is an IIB-VIA semiconductor. The phase transition of CdO under high pressure is from RS to CsCl at about 90.4 GPa in experiment. We studied the phase transition of CdO by the total energy calculation method using a simple Buckingham type potential. The same prediction was observed at a pressure about 95 GPa. This result agrees well with experiment. The elastic properties changed with pressure under these two structures were also calculated.
The phase transition of MgS was studied by others, predicted a phase transition form RS to CsCl at above 160 GPa. Also, we have known that the ZB MgS has been synthesized. We studied the elastic properties of RS and ZB MgS changed with pressure by using first principle method. The calculation shows that the two structures essentially have the same enthalpy at equilibrium state. This can explain why the ZB MgS can be obtained at experiment. We also found that the ZB MgS is very unstable, and would never exist at above 5 GPa. Except for the elastic property, the Debye temperature and sound velocity were also calculated in our calculation.
In Chapter Five, we studied the elastic properties of singlewall ZnO and ZnS nanotubes. ZnO and ZnS nanotubes are one of the materials that are most investigated in recent times. Now, there are many methods to synthesize these two nanotubes. But the investigation on structural and elastic properties is few. We investigated the structural and elastic properties of these two nanotubes. They all have the similar behavior as carbon nanotube. But the Young modulus of ZnS nanotube is much smaller than ZnO nanotube.
In Chapter Six, we summarize the contents of former chapters.
第一章介绍了高压实验原理和高压相变计算的研究进展。高压实验原理介绍的是金刚石对顶砧的原理以及测量压强的方法;研究进展方面,介绍了单原子材料,AB型化合物以及复杂材料相变的研究进展,同时还比较了两种计算方法,总能计算方法和分子动力学方法的优缺点。
第二章简单介绍了采用赝势平面波表述的第一性原理分子动力学的基本原理以及计算软件CPMD的使用说明。
第三章研究了二硫化碳在高压下的相变。二硫化碳是和二氧化碳同族的化合物,它的相变最早是在1941年进行的。经过很多人的努力,已经得到了一个比较好的相图。但是,最近在研究二氧化碳相变的时候发现它在高温高压下会形成类似二氧化硅的结构,作为和二氧化碳同族的二硫化碳,理论上也应该具有相似的性质,而这些是在以前的研究中所没有得到的。我们采用分子动力学结合总能计算方法计算了二硫化碳在常温高压下的性质。预测了一个在大约10.6 GPa,从Cmca到β-石英的相变。同时,高温高压下的计算表明二硫化碳在大约1000 K,20 GPa的时候就会分解为原子形态的碳和硫。
第四章研究了氧化镉和硫化镁的高压相变,以及弹性性质随压强的变化。氧化镉是IIB-VIA半导体化合物,它的高压相变是从RS到CsCl的相变,实验上得到的相变压强大约在90.4 GPa。我们采用总能计算方法,简单的Buckingham势计算了氧化镉的相变。同样预测到从RS到CsCl的相变,相变压强大约在95 GPa,与前面的结果符合的比较好。同时我们还计算了RS结构下弹性性质随压强的变化。
硫化镁的高压相变已经被人研究过,预测了一个从RS到CsCl的相变,发生在超过160 GPa。同时实验上已经合成出来了具有ZB结构的硫化镁晶体。我们采用第一性原理方法计算了RS和ZB结构下的硫化镁的弹性性质随压强的变化。计算表明在平衡态下这两个结构的焓基本相等,这就解释了实验上可以合成ZB硫化镁的原因。同时弹性性质的计算表明ZB结构是非常不稳定的,大约在超过5 GPa就不能存在了。除了弹性性质以外,通过弹性常数得到的德拜温度,以及声速等也在我们的计算之中。
第五章研究了氧化锌和硫化锌纳米管的弹性性质。氧化锌和硫化锌纳米管是在最近的研究中受到较多关注的材料。到现在为止已经有很多种方法来合成,但是在结构和弹性性质方面却很少有人研究。我们研究了这两种纳米管结构和弹性性质随管径的变化。两类纳米管的变化规律都与碳纳米管的变化规律相似。但是在杨氏模量的计算中发现硫化锌纳米管的杨氏模量要远小于氧化锌纳米管。
第六章对前面的内容进行了总结。
High pressure physics is a subject that studies the physical behavior of material under high pressures, and is becoming more and more important. Materials at high pressures occur at the centers of planets and in stars and in both natural and man-made explosions. The properties of the material under high pressure may be very different from those under normal conditions. One of the interesting phenomena is that under certain pressure a sudden change in the arrangement of the atoms may occur, i.e., a structural phase transition. Studying the phase transition of material has very important effect in phase diagram and properties. In these properties, the elastic property is a very important part. The elastic constants of solids give important information on their mechanical and dynamical properties. These parameters provide a link between the mechanical and dynamic behavior of crystals, and may be used as a means of probing the inter-atomic forces. In particular, they provide information on the stability and stiffness of materials. The thesis is made of six chapters.
In Chapter One, we introduce the principle of high-pressure experiment and the development of high pressure phase transition study in calculation. In section "the principle of high pressure experiment", we mainly introduce the principle of the diamond anvil cell (DAC) and the measurement of pressure; in section "the development of high pressure phase transition study in calculation", we introduce the development of single atom materials, AB-type materials and complex compounds, and the advantage and disadvantage of two method: total energy calculation and molecular dynamics method.
In Chapter Two, we give introduction to the first principle molecular dynamics based on pseudo-potential and plane wave functions. How to use program CPMD is also mentioned.
In Chapter Three, we study the high pressure phase transition of CS_2 . CS_2 and CO_2 are compounds in same group. The phase transition of CS_2 was first investigated at 1941. Since then, many people had studied this material, and then a phase diagram was obtained. At recent times, people found that under high pressure and high temper- ature, CO_2 can change to a structure like SiO_2. Then we got an idea that CS_2 may be have the same property at high pressure and high temperature and this was never see in the former studies. By using molecular dynamic combined total energy calculation method, we studied the phase transition of CS_2 at room temperature and high pressure. We predict a phase transition from Cmca toβ-quartz at about 10.6 GPa. And when temperature is about 1000 K and pressure is 20 GPa, the dissociation of CS_2 into its constituent elements C and S were observed.
In Chapter Four, the high pressure phase transition and elastic properties changed with pressure of CdO and MgS were investiged. CdO is an IIB-VIA semiconductor. The phase transition of CdO under high pressure is from RS to CsCl at about 90.4 GPa in experiment. We studied the phase transition of CdO by the total energy calculation method using a simple Buckingham type potential. The same prediction was observed at a pressure about 95 GPa. This result agrees well with experiment. The elastic properties changed with pressure under these two structures were also calculated.
The phase transition of MgS was studied by others, predicted a phase transition form RS to CsCl at above 160 GPa. Also, we have known that the ZB MgS has been synthesized. We studied the elastic properties of RS and ZB MgS changed with pressure by using first principle method. The calculation shows that the two structures essentially have the same enthalpy at equilibrium state. This can explain why the ZB MgS can be obtained at experiment. We also found that the ZB MgS is very unstable, and would never exist at above 5 GPa. Except for the elastic property, the Debye temperature and sound velocity were also calculated in our calculation.
In Chapter Five, we studied the elastic properties of singlewall ZnO and ZnS nanotubes. ZnO and ZnS nanotubes are one of the materials that are most investigated in recent times. Now, there are many methods to synthesize these two nanotubes. But the investigation on structural and elastic properties is few. We investigated the structural and elastic properties of these two nanotubes. They all have the similar behavior as carbon nanotube. But the Young modulus of ZnS nanotube is much smaller than ZnO nanotube.
In Chapter Six, we summarize the contents of former chapters.
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