二维熔体相变特征及其不均匀性
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摘要
由于二维薄膜材料具有不同于块体材料的物理和化学性能,从而引起了人们的广泛关注。二维薄膜的生长过程直接影响到材料表面及界面结构,从而使得薄膜材料的热学、电学、光学等性质产生显著变化。因此,开展二维熔体薄膜的相变过程及结构演变规律的研究,对于薄膜中晶体结构的控制和薄膜器件的研制开发有着重要的理论意义和应用价值。
本论文采用分子动力学模拟方法深入研究了二维液态薄膜在快速冷却过程中的结构演变,揭示了二维薄膜的相变现象及结构演化规律。研究结果对于通过控制二维熔体冷却条件来实现二维薄膜材料的性能优化具有重要的理论指导意义。全文的主要内容如下：
(1)二维空间下的凝固能更直观地反映凝固的本质特征,这对人们更好的理解凝固的微观本质有着重要的研究价值。第三章主要研究了在准二维空间下液态金属薄膜的凝固过程,并重点分析了凝固过程中局域原子的结构演变规律和动力学特性。在较高的冷却速度下,液态金属Cu易形成“环状短程有序结构”；在足够低的冷却速度下,形成FCC单晶结构；当冷速介于两者之间时,易形成非晶和FCC晶体特征共存的复合结构。通过进一步研究表明,我们发现径向分布函数第二峰的劈裂是“环状短程有序结构”和“FCC短程有序结构”在凝固过程中相互竞争的结果。这种生长竞争是造成准二维体系中晶体和非晶结构共存的主要原因。事实上,材料中特征结构单元的相互连接和密排是非晶态中结构不均匀性的一种体现,而结构不均匀与动力学不均匀的关系一直是困扰研究者的一个难题。我们提出了一个表征材料动力学特征的参数P(a,τ,v)来评估在不同的冷却速度下材料的原子局域排列序,通过研究发现在凝固过程中P(a,τ,V)与冷却速度成正幂指数关系,而形核率与冷却速度成反幂指数关系。动力学参数P(a,τ,v)可以恰如其分地表征材料内部的原子排列情况。这对准二维液态金属的凝固有重要的指导意义。通过进一步研究准二维非晶薄膜的径向分布函数,发现径向分布函数第二峰的劈裂与原子排列中的短程序以及中程有序结构的比例分数有直接的关系。
(2)第四章研究了二维液态Si在凝固过程中局域原子结构的变化情况。发现液液相变既存在于块体液态Si中,也存在准二维状态下。我们认为,径向分布函数中第一峰与第二峰之间的肩峰的形成是准二维液态Si发生液液相变的标志。在准二维液态Si中发生液液相变的根源是体系在短程序范围内形成了六角有序结构。六角有序结构的作用类似于晶胚,该结构为接下来的液固转变形成大尺寸次晶区提供了必要的结构起伏。六角有序结构及大范围次品区的形成,是造成准二维液态Si在降温过程中由金属性向半金属性转变的根本原因。通过以上分析表明在二维液态薄膜冷却过程中,液体-非晶转变并不是简单的液态结构的冻结,非晶内部原子排列并非全是完全无序结构。在二维薄膜中,径向分布函数第二峰劈裂,不是非晶形成的标志,而是内部出现了一定比例的有序团簇,是内部有序团簇和无序团簇统计平均的结果。
(3)第五章主要研究了在准二维状态下Al-Fe、Au-Si两种液态合金不同的凝固形式以及其非品形成能力。二维Al-Fe液态合金冷却过程中,优先形成类似于晶胚的短程有序结构单元。这个短程序结构单元会作为晶体生长的核心,在一定的条件下转变长程序的晶体结构。在二维Au-Si液态合金中,由于Au原子与Si原子的排布方式的差别较大,不易形成晶体生长的核心,具有很强的非晶形成能力。
(4)第六章主要研究了一维CuZr合金非晶一晶体复合结构的拉伸力学性能。具有晶体芯-非晶壳体的一维CuZr合金,既保留了晶体结构良好的拉伸塑性(>40%),也提高了相当客观的抗拉强度(>1.5GPa)。并且,在拉伸过程中,内部晶体结构会发生B2-BCT转变,最后演变为非晶态结构。通过进一步分析表明,一维CuZr合金非晶-晶体复合结构中的原子在外力下遵循“扩散”规则。另外,这种复合结构在拉伸过程中呈现不均匀变化。这种变化归因于纳米材料的尺寸效应和内部结构的不均匀性。
本文系统地阐述了在凝固过程中二维薄膜材料相变过程及原子演变规律,为以后二维薄膜材料的制备和应用提供了必要的理论依据和指导。
Ultrathin metal films with a thickness of one or a few monolayers attract much attention, since their spectial physical and chemical properties which are different from the bulk one. Generally, the growth process of ultrathin metal film will have a direct effect on the atomic structure of surface and interface, which in turn results in their's heat, electricity and optics properties. Therefore, the understanding on the phase transformation and structural evolution in two dimensional ultrathin metal film is significantly theoretical importance for the design of the film devices. Currently, numerous researches are devoted to build the relationship between the atomic arrangement in ultrathin metal film and their properties in nanoscale.
In the present work, molecular dynamic simulations have been performed to investigate the structural evolution of quasi-two dimensional ultrathin metal film during cooling and to reveal the nature of phase transformation and structural evolution.These theories are important to guide the practical application of ultrathin metal film materials by controlling their cooling process. The main content of this thesis is as follows:
(1) The structural and dynamical features of a liquid metallic nano-film during cooling are investigated by molecular dynamics simulations. Several unique structural transformations from liquid to nanocrystalline or glass are observed. Meanwhile, the crystalline fraction change and dynaical propensity are detailed discussed with different cooling rate. Results indicate a close relation between the local structural ordering and the dynamic signature. We use a new parameter P(a,τ,v) as an effective indicator for predicting both local structural order and dynamical propensity in liquid metallic film, and find the fraction of crystalline clusters follows a negative power-law scaling with the cooling rate increasing, which is the inverse of the P(a,τ,v). A quasi-two-dimensional inhomogeneous structural model, which contains both crystal-like and fully disordered regions, is proposed to interpret the origin of the splitting of the second peak in pair correlation functions of metallic glasses. Contrary to the perspective taken in previous studies, the splitting of the second peak is not the signature of the amorphous structure formation, but that of the local well-organized crystal-like structure formation. In fact, the second-peak splitting is a prototype of the crystal-like peak exhibiting distorted and vestigial features, which is the result of the statistical average of the crystal-like and disordered regions in the system.
(2) The local atomic structure of the two dimensional liquid silicon during solidification is further investigated. Results show that the appearance of the left subpeak in pair correlation functions is the signature of the liquid-liquid phase transition (LLPT). The structural origin of the LLPT is the formation of a crystal-like ordered structure with a short-or medium-range scale, which in turn forms the local well-organized paracrystalline region. Unlike in the bulk liquid silicon, the stages of the LLPT and liquid-solid phase transition (LSPT) in the quasi-two-dimensional liquid silicon do not overlap. The crystal-like ordered structures formed in the LLPT are precursors which are prepared for the subsequent LSPT. Also observed was a strong interconnection between the appearance of the local well-organized paracrystalline region and the transition from the typical metal to the semimetal in the two-dimensional silicon. This study will aid in better understanding the essential phase change in two-dimensional liquid silicon. The above analysis shows that the liquid-amorphous transformation in quasi two-dimension is not just the simple freeze of liquid structure. The atomic arrangement in two-dimensional materials up cooling is not the pure results of the fully disordered clusters. The split of the second peak in pair correlation functions is not the signiture of the formation of the amorphous, but the appearance of ordered clusters with a certain percentange. It can be viewed as the result of the statistical average of the crystal-like and disordered regions in the system. The findings of this study provide physical and dynamic insights into the solidification feature of the quasi-two-dimensional metallic melt.
(3) The solidification process and the glass-forming ability of Al-Fe alloy, as well as Au-Si alloy, are mainly studied under quasi-two-dimensional states. In the cooling process of two-dimensional Al-Fe liquid, it is more likely to form the short-range ordered structures which serve as the embryo. The short-range ordered structure will grow and transform into long-range crystalline structure under certain conditions. However, for the two-dimensional Au-Si, due to the different atomic arrangement of Au and Si atoms, it is different to form the crystal nuclei, so the two-dimensional Au-Si exhibits a strong glass-forming ability.
(4) Dynamic elongation of the core/shell CuZr metallic nanowire (MNW) has been examined by molecular dynamics (MD) methods. Results indicate that the deformation region in the core/shell MNW represents an evident martensitic phase-transforming feature, which subsequently results in local amorphization. Meanwhile, the finite-size effect on the MNW with different crystalline-amorphous ratio is discussed. In addition, stress variation and Honeycutt and Anderson (HA) bond-type index during elongation provide reliable evidence to explain why these phenomena take place in the MNW. Our results illustrate that the corresponding martensitic phase transformation and local amorphization are closely related to the finite-size effect and crystalline-amorphous interfaces.
本论文采用分子动力学模拟方法深入研究了二维液态薄膜在快速冷却过程中的结构演变,揭示了二维薄膜的相变现象及结构演化规律。研究结果对于通过控制二维熔体冷却条件来实现二维薄膜材料的性能优化具有重要的理论指导意义。全文的主要内容如下：
(1)二维空间下的凝固能更直观地反映凝固的本质特征,这对人们更好的理解凝固的微观本质有着重要的研究价值。第三章主要研究了在准二维空间下液态金属薄膜的凝固过程,并重点分析了凝固过程中局域原子的结构演变规律和动力学特性。在较高的冷却速度下,液态金属Cu易形成“环状短程有序结构”；在足够低的冷却速度下,形成FCC单晶结构；当冷速介于两者之间时,易形成非晶和FCC晶体特征共存的复合结构。通过进一步研究表明,我们发现径向分布函数第二峰的劈裂是“环状短程有序结构”和“FCC短程有序结构”在凝固过程中相互竞争的结果。这种生长竞争是造成准二维体系中晶体和非晶结构共存的主要原因。事实上,材料中特征结构单元的相互连接和密排是非晶态中结构不均匀性的一种体现,而结构不均匀与动力学不均匀的关系一直是困扰研究者的一个难题。我们提出了一个表征材料动力学特征的参数P(a,τ,v)来评估在不同的冷却速度下材料的原子局域排列序,通过研究发现在凝固过程中P(a,τ,V)与冷却速度成正幂指数关系,而形核率与冷却速度成反幂指数关系。动力学参数P(a,τ,v)可以恰如其分地表征材料内部的原子排列情况。这对准二维液态金属的凝固有重要的指导意义。通过进一步研究准二维非晶薄膜的径向分布函数,发现径向分布函数第二峰的劈裂与原子排列中的短程序以及中程有序结构的比例分数有直接的关系。
(2)第四章研究了二维液态Si在凝固过程中局域原子结构的变化情况。发现液液相变既存在于块体液态Si中,也存在准二维状态下。我们认为,径向分布函数中第一峰与第二峰之间的肩峰的形成是准二维液态Si发生液液相变的标志。在准二维液态Si中发生液液相变的根源是体系在短程序范围内形成了六角有序结构。六角有序结构的作用类似于晶胚,该结构为接下来的液固转变形成大尺寸次晶区提供了必要的结构起伏。六角有序结构及大范围次品区的形成,是造成准二维液态Si在降温过程中由金属性向半金属性转变的根本原因。通过以上分析表明在二维液态薄膜冷却过程中,液体-非晶转变并不是简单的液态结构的冻结,非晶内部原子排列并非全是完全无序结构。在二维薄膜中,径向分布函数第二峰劈裂,不是非晶形成的标志,而是内部出现了一定比例的有序团簇,是内部有序团簇和无序团簇统计平均的结果。
(3)第五章主要研究了在准二维状态下Al-Fe、Au-Si两种液态合金不同的凝固形式以及其非品形成能力。二维Al-Fe液态合金冷却过程中,优先形成类似于晶胚的短程有序结构单元。这个短程序结构单元会作为晶体生长的核心,在一定的条件下转变长程序的晶体结构。在二维Au-Si液态合金中,由于Au原子与Si原子的排布方式的差别较大,不易形成晶体生长的核心,具有很强的非晶形成能力。
(4)第六章主要研究了一维CuZr合金非晶一晶体复合结构的拉伸力学性能。具有晶体芯-非晶壳体的一维CuZr合金,既保留了晶体结构良好的拉伸塑性(>40%),也提高了相当客观的抗拉强度(>1.5GPa)。并且,在拉伸过程中,内部晶体结构会发生B2-BCT转变,最后演变为非晶态结构。通过进一步分析表明,一维CuZr合金非晶-晶体复合结构中的原子在外力下遵循“扩散”规则。另外,这种复合结构在拉伸过程中呈现不均匀变化。这种变化归因于纳米材料的尺寸效应和内部结构的不均匀性。
本文系统地阐述了在凝固过程中二维薄膜材料相变过程及原子演变规律,为以后二维薄膜材料的制备和应用提供了必要的理论依据和指导。
Ultrathin metal films with a thickness of one or a few monolayers attract much attention, since their spectial physical and chemical properties which are different from the bulk one. Generally, the growth process of ultrathin metal film will have a direct effect on the atomic structure of surface and interface, which in turn results in their's heat, electricity and optics properties. Therefore, the understanding on the phase transformation and structural evolution in two dimensional ultrathin metal film is significantly theoretical importance for the design of the film devices. Currently, numerous researches are devoted to build the relationship between the atomic arrangement in ultrathin metal film and their properties in nanoscale.
In the present work, molecular dynamic simulations have been performed to investigate the structural evolution of quasi-two dimensional ultrathin metal film during cooling and to reveal the nature of phase transformation and structural evolution.These theories are important to guide the practical application of ultrathin metal film materials by controlling their cooling process. The main content of this thesis is as follows:
(1) The structural and dynamical features of a liquid metallic nano-film during cooling are investigated by molecular dynamics simulations. Several unique structural transformations from liquid to nanocrystalline or glass are observed. Meanwhile, the crystalline fraction change and dynaical propensity are detailed discussed with different cooling rate. Results indicate a close relation between the local structural ordering and the dynamic signature. We use a new parameter P(a,τ,v) as an effective indicator for predicting both local structural order and dynamical propensity in liquid metallic film, and find the fraction of crystalline clusters follows a negative power-law scaling with the cooling rate increasing, which is the inverse of the P(a,τ,v). A quasi-two-dimensional inhomogeneous structural model, which contains both crystal-like and fully disordered regions, is proposed to interpret the origin of the splitting of the second peak in pair correlation functions of metallic glasses. Contrary to the perspective taken in previous studies, the splitting of the second peak is not the signature of the amorphous structure formation, but that of the local well-organized crystal-like structure formation. In fact, the second-peak splitting is a prototype of the crystal-like peak exhibiting distorted and vestigial features, which is the result of the statistical average of the crystal-like and disordered regions in the system.
(2) The local atomic structure of the two dimensional liquid silicon during solidification is further investigated. Results show that the appearance of the left subpeak in pair correlation functions is the signature of the liquid-liquid phase transition (LLPT). The structural origin of the LLPT is the formation of a crystal-like ordered structure with a short-or medium-range scale, which in turn forms the local well-organized paracrystalline region. Unlike in the bulk liquid silicon, the stages of the LLPT and liquid-solid phase transition (LSPT) in the quasi-two-dimensional liquid silicon do not overlap. The crystal-like ordered structures formed in the LLPT are precursors which are prepared for the subsequent LSPT. Also observed was a strong interconnection between the appearance of the local well-organized paracrystalline region and the transition from the typical metal to the semimetal in the two-dimensional silicon. This study will aid in better understanding the essential phase change in two-dimensional liquid silicon. The above analysis shows that the liquid-amorphous transformation in quasi two-dimension is not just the simple freeze of liquid structure. The atomic arrangement in two-dimensional materials up cooling is not the pure results of the fully disordered clusters. The split of the second peak in pair correlation functions is not the signiture of the formation of the amorphous, but the appearance of ordered clusters with a certain percentange. It can be viewed as the result of the statistical average of the crystal-like and disordered regions in the system. The findings of this study provide physical and dynamic insights into the solidification feature of the quasi-two-dimensional metallic melt.
(3) The solidification process and the glass-forming ability of Al-Fe alloy, as well as Au-Si alloy, are mainly studied under quasi-two-dimensional states. In the cooling process of two-dimensional Al-Fe liquid, it is more likely to form the short-range ordered structures which serve as the embryo. The short-range ordered structure will grow and transform into long-range crystalline structure under certain conditions. However, for the two-dimensional Au-Si, due to the different atomic arrangement of Au and Si atoms, it is different to form the crystal nuclei, so the two-dimensional Au-Si exhibits a strong glass-forming ability.
(4) Dynamic elongation of the core/shell CuZr metallic nanowire (MNW) has been examined by molecular dynamics (MD) methods. Results indicate that the deformation region in the core/shell MNW represents an evident martensitic phase-transforming feature, which subsequently results in local amorphization. Meanwhile, the finite-size effect on the MNW with different crystalline-amorphous ratio is discussed. In addition, stress variation and Honeycutt and Anderson (HA) bond-type index during elongation provide reliable evidence to explain why these phenomena take place in the MNW. Our results illustrate that the corresponding martensitic phase transformation and local amorphization are closely related to the finite-size effect and crystalline-amorphous interfaces.
引文
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