几种典型金属材料的弹性性能与电子功函数的关联
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摘要
弹性性能作为最基本的力学性能之一,它不仅是人们加工和使用金属材料所必需的力学参数,而月.在理解其它物理性能方面起着重要的作用。弹性模量反映了原子间的相互作用势,与金属的本征原子和电子结构密切相关,从而可以联系到金属材料的众多性能,如密排度、过冷液体脆性、延性和韧性等。功函数作为最基本的电子参数,反映了固体内部的价电子浓度、化学势等电子结构信息。因此,研究金属材料弹性模量和电子功函数之间的关系具有重要意义。本论文采用了开尔文探针测试和第一性原理计算的方法,针对固溶体钛合金、金属玻璃和B2相金属间化合物等特殊弹性用途合金,以及弹性变形影响金属功函数的现象中所存在的问题进行了研究。主要工作如下：
一、研究了金属材料块体属性与功函数的关系。金属元素的功函数呈现出元素周期律；固溶体钛合金的功函数随元素成分变化大致成线性关系,而钛铝金属间化合物的功函数高于钛金属,这归因于价电子浓度的差别和电子轨道的杂化：非晶态合金的功函数可用混合定律来描述,但少量成分改变对功函数影响较小。结果表明这些金属材料的功函数具有体属性,可通过改变体结构来对其进行调控。
二、研究了不同变形条件下铜、钛及铝铜等金属材料电子功函数的变化情况,发现拉应变使其功函数下降,压应变则反之,且只有垂直表面法向的变形才能有效地改变功函数；纯金属的功函数随体积相对变化量成线性变化规律,并可以用经典的电子理论来进行描述,而合金则不显现出此关系；密排面上的功函数对应变的响应更为敏感。此结果对金属表面属性的应变工程具有指导意义。
三、利用晶格能量模型,发现不同结构晶体的弹性模量与功函数是可以相关联的。这种关联存在于固溶钛合金中,其归因于功函数是合金的整体“电负性”,并取决于价电子浓度等参数。非晶态合金的泊松比与功函数也存在明显的相关性,从而可将功函数联系到其室温塑/脆性能,这种关系可用能量势垒和结合剪切转变区理论来解释。上述关联为低弹性模量钛合金和高室温塑性非晶态合金的成份设计提供了新的依据。
四、计算了142种B2相金属间化合物体系的极端泊松比,发现70%的B2相化合物中存在本征拉胀性,它们的极端泊松比与弹性各向异性因子存在很强的关联性,其中128种含稀土的RM合金的负泊松比还与其非稀土组元的功函数存在明显的关联。通过电荷密度的拓扑与几何信息分析,发现这种拉胀材料的弹性各向异性起源于不同拓扑成键体积之间电荷流的各向异性。这些结果为开发具有负泊松比的金属间化合物,拓展金属间化合物使用范围提供了新的理论依据。
As one of the most fundamental mechanical properties, Elastic property is not only an indispensable parameter of metallic materials, but also plays a very important role in understanding their physical property. Elastic response is a consequence of potential interaction of atoms, which is related to their electron structure. Hence, it can be correlated with many other properties, such as densification, connectivity, ductility and the toughness of metallic meterials. Work function (W) is very sensitive to the atomic and electronic structure, and gives general informations about valence election density and chemical potential, which is helpful to understand the elastic property. Thus, the relationship between their work function and elastic behaviors deserves to be investigated. In this paper, we adopted scanning Kelvin Probe technology and First Principle calculation to address this issue, including the effect of bulk property on work function, the correlation between work function and elastic modulus of metallic materials, and the response of work function to elastic deformation. The following are the details,
1. We have investigated the relationship between work function and bulk parameters in metals and alloys with different structures. The elemental work function exhibits a regular trend with an elemental periodical rule. The change of work function of α-Ti and β-Ti solid solution alloys is linear with the increasing of Zr(Nb) elemental composition, which is due to the change of valance electron density for different alloys. The W of amorphous alloys is a little less than that of counterpart metals, and the minor elemental adding has a little effect on their W. These studies would give a guidance to tailor the work function of metallic materials.
2. The work functions of strained Cu, Ti and AlCu3surfaces were studied systematically using First-principles methods. Firstly, we conducted an investigation on the various strain states effects of work function on the Ti (0001), Cu (100) and AlCu3(100) surface. The results revealed that the lateral strain states have an impact on work function, whereas the applied strain perpendicular to surface hardly affects work function. The most appreciable strain dependencies of work function can be found in the applied biaxial strain state. Secondly, we found that the strain-dependent work function is anisotropyic. i.e., the higher the atom packed surface is, the larger the change of W altered by strain can be. Finally, the mechanism of the strain-dependent work function, which is linear with change of volume, can be explained by a classic free electron structure model. This study proposed an effective strain-induced approach for the engineering of metal work function.
3. We have deduced some theoretical correlations between elastic modulus and Ws in cubic and hexagonal structures metallic materials. The experimental results in metals and solid solution alloys prove that these relationships are really true. The correlation between work function, and Poisson's ratio and intrinsic embrittlement also can be found in Bulk Metallic Glasses (BMGs), which can be interpreted by energy potential landscape and shear transition zone theory. These correlations could be used as a new electronic criterion to develop the low-modulus alloys and the intrinsic plasticity of BMGs.
4. In an effort to clarify the electronic origin of a negative Poisson's ratio, we have performed a comprehensive study of extreme (both positive and negative) Poisson's ratios (PRs) behavior in the B2intermetallic family (including14common intermetallics and128rare earth metal-transition or main group metal (RM) intermetallics) by way of density functional theory calculations. We found a pronounced correlation between the extreme PRs and the elastic anisotropy, with approximately70percent of the B2intermetallics showing intrinsic auxetic behavior. We went on to examine the topology and geometry of the electron charge density and found that the extreme PRs are attributable to the anisotropy of the charge flow between the topological bonding volumes. Furthermore, the extreme PRs of RM B2alloys are strongly related to the work function of elemental M. Our findings provided an essential electronic perspective to forecast the auxetic behavior, and suggested a new application for intermetallic compounds.
一、研究了金属材料块体属性与功函数的关系。金属元素的功函数呈现出元素周期律；固溶体钛合金的功函数随元素成分变化大致成线性关系,而钛铝金属间化合物的功函数高于钛金属,这归因于价电子浓度的差别和电子轨道的杂化：非晶态合金的功函数可用混合定律来描述,但少量成分改变对功函数影响较小。结果表明这些金属材料的功函数具有体属性,可通过改变体结构来对其进行调控。
二、研究了不同变形条件下铜、钛及铝铜等金属材料电子功函数的变化情况,发现拉应变使其功函数下降,压应变则反之,且只有垂直表面法向的变形才能有效地改变功函数；纯金属的功函数随体积相对变化量成线性变化规律,并可以用经典的电子理论来进行描述,而合金则不显现出此关系；密排面上的功函数对应变的响应更为敏感。此结果对金属表面属性的应变工程具有指导意义。
三、利用晶格能量模型,发现不同结构晶体的弹性模量与功函数是可以相关联的。这种关联存在于固溶钛合金中,其归因于功函数是合金的整体“电负性”,并取决于价电子浓度等参数。非晶态合金的泊松比与功函数也存在明显的相关性,从而可将功函数联系到其室温塑/脆性能,这种关系可用能量势垒和结合剪切转变区理论来解释。上述关联为低弹性模量钛合金和高室温塑性非晶态合金的成份设计提供了新的依据。
四、计算了142种B2相金属间化合物体系的极端泊松比,发现70%的B2相化合物中存在本征拉胀性,它们的极端泊松比与弹性各向异性因子存在很强的关联性,其中128种含稀土的RM合金的负泊松比还与其非稀土组元的功函数存在明显的关联。通过电荷密度的拓扑与几何信息分析,发现这种拉胀材料的弹性各向异性起源于不同拓扑成键体积之间电荷流的各向异性。这些结果为开发具有负泊松比的金属间化合物,拓展金属间化合物使用范围提供了新的理论依据。
As one of the most fundamental mechanical properties, Elastic property is not only an indispensable parameter of metallic materials, but also plays a very important role in understanding their physical property. Elastic response is a consequence of potential interaction of atoms, which is related to their electron structure. Hence, it can be correlated with many other properties, such as densification, connectivity, ductility and the toughness of metallic meterials. Work function (W) is very sensitive to the atomic and electronic structure, and gives general informations about valence election density and chemical potential, which is helpful to understand the elastic property. Thus, the relationship between their work function and elastic behaviors deserves to be investigated. In this paper, we adopted scanning Kelvin Probe technology and First Principle calculation to address this issue, including the effect of bulk property on work function, the correlation between work function and elastic modulus of metallic materials, and the response of work function to elastic deformation. The following are the details,
1. We have investigated the relationship between work function and bulk parameters in metals and alloys with different structures. The elemental work function exhibits a regular trend with an elemental periodical rule. The change of work function of α-Ti and β-Ti solid solution alloys is linear with the increasing of Zr(Nb) elemental composition, which is due to the change of valance electron density for different alloys. The W of amorphous alloys is a little less than that of counterpart metals, and the minor elemental adding has a little effect on their W. These studies would give a guidance to tailor the work function of metallic materials.
2. The work functions of strained Cu, Ti and AlCu3surfaces were studied systematically using First-principles methods. Firstly, we conducted an investigation on the various strain states effects of work function on the Ti (0001), Cu (100) and AlCu3(100) surface. The results revealed that the lateral strain states have an impact on work function, whereas the applied strain perpendicular to surface hardly affects work function. The most appreciable strain dependencies of work function can be found in the applied biaxial strain state. Secondly, we found that the strain-dependent work function is anisotropyic. i.e., the higher the atom packed surface is, the larger the change of W altered by strain can be. Finally, the mechanism of the strain-dependent work function, which is linear with change of volume, can be explained by a classic free electron structure model. This study proposed an effective strain-induced approach for the engineering of metal work function.
3. We have deduced some theoretical correlations between elastic modulus and Ws in cubic and hexagonal structures metallic materials. The experimental results in metals and solid solution alloys prove that these relationships are really true. The correlation between work function, and Poisson's ratio and intrinsic embrittlement also can be found in Bulk Metallic Glasses (BMGs), which can be interpreted by energy potential landscape and shear transition zone theory. These correlations could be used as a new electronic criterion to develop the low-modulus alloys and the intrinsic plasticity of BMGs.
4. In an effort to clarify the electronic origin of a negative Poisson's ratio, we have performed a comprehensive study of extreme (both positive and negative) Poisson's ratios (PRs) behavior in the B2intermetallic family (including14common intermetallics and128rare earth metal-transition or main group metal (RM) intermetallics) by way of density functional theory calculations. We found a pronounced correlation between the extreme PRs and the elastic anisotropy, with approximately70percent of the B2intermetallics showing intrinsic auxetic behavior. We went on to examine the topology and geometry of the electron charge density and found that the extreme PRs are attributable to the anisotropy of the charge flow between the topological bonding volumes. Furthermore, the extreme PRs of RM B2alloys are strongly related to the work function of elemental M. Our findings provided an essential electronic perspective to forecast the auxetic behavior, and suggested a new application for intermetallic compounds.
引文
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