Al基Mg基和Ti基合金相稳定性与弹性性质的第一性原理研究
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摘要
随着计算材料学的发展以及高性能计算机的出现，采用理论计算方法开发和设计新型材料已成为材料研发的重要手段之一。基于量子理论的第一性原理方法由于不依赖于经验参数，而越来越广泛的应用于材料性质的探索和新材料的设计。作为轻质合金的重要成员，镁、铝和钛合金因其优异的力学性质和化学性质在汽车、航空航天以及医疗器械等领域得到了广泛的应用。为了探索合金元素对镁、铝和钛的稳定性和力学性质影响机制，本文采用第一性原理方法分析合金体系的稳定性、弹性性质以及电子结构，为通过微合金化改善这三类轻质金属的相稳定性和力学性质提供理论依据和指导，为扩大这三类轻质合金的应用范围提供参考。
本文分析了金属单质的弹性性能、结合能与电子结构间的关系。建立了体积、结合能、金属结构参数、弹性模量与金属的键合临界点处的电荷分布之间的关系。结果显示，计算值与实验值非常吻合，金属的体弹性模量与键合临界点处的电荷之间存在抛物线性关系。以键合临界点上的电荷这个参数为媒介，可以很方便地推导和构建金属的体积、结合能、结构参数以及体弹性模量间的关系。这些关系式的提出可以很方便地应用于考察金属的物理性质。
对Al和Mg-金属，本文从电子结构角度详细分析了元素X（作为合金元素X=Al，Mg，Ti，V，Cr，Fe，Ni，Cu，Zr，Nb，Mo，Sn，Ta，W；作为杂质元素X=H，C，N和O）对Mg和Al相稳定性和弹性性质的影响机制。计算发现，Sn元素对Mg和Al的相稳定性的影响完全不同，Sn能提高Mg的稳定性却会降低Al的稳定性。此外，杂质元素在Mg和Al中的占位行为也不尽相同，在Mg中，H和O倾向于占据四面体间隙位置，而C和N则倾向于占据八面体间隙位置；在Al中H，N和O将占据四面体间隙位置，而C则倾向于占据八面体间隙位置。本文详细研究了合金元素和杂质元素对Mg和Al弹性性质的影响并考察了力学稳定性。所有Mg-X和Al-X合金体系都符合力学稳定性条件，Mg-X的（C11-C12）值对合金元素非常敏感，Al-Zr合金有非常小的C44从而该合金体系非常容易发生剪切变形。电子结构分析显示合金及杂质原子与基体中近邻原子间的相互作用影响了基体的稳定性和弹性性质。本文进一步研究了合金元素和杂质元素对Mg17Al12合金影响。Ca，Zr和La对Mg17Al12合金的性质影响较大，Ni，Cu和Zn则相对较弱，杂质原子氧倾向于占据在四个Mg原子的中间。就弹性性质而言，合金元素显著地降低Mg17Al12的泊松比值。
对金属Ti，本文从电子结构角度分析了合金元素Al，Cr，Cu，Fe，Mo，Nb，Ni，Sn，Ta，V，W，和Zr对相稳定性和弹性性质的影响机制，考察了合金元素对其马氏体相变的影响机制，讨论了杂质元素H，C，N和O对钛的相稳定性和弹性性能的影响机制。分析显示，上述所有合金元素都能稳定β相，对α和α相有相似的影响，只有Al和Sn元素能够增加ω相的稳定性。合金元素的浓度对Ti的各个相的稳定性的影响作用则几乎一致。对二元及多元合金，计算结果表明，Nb可极大地改善β-Ti合金的稳定性，同时Nb与其它合金元素的联合作用亦可增强β-Ti的稳定性。此外，四种杂质元素在Ti的各个相中都具有负的占位能，且占位倾向与杂质浓度关联较弱（除6.25at.%的O占据α相体系外）。电子结构分析显示α-Ti合金体系的态密度与纯α-Ti非常相似，体系稳定系与Ti d电子在费米能级处的分布有一定关联，合金元素加入改变Ti d电子在费米能级处的分布，从而影响相稳定性。α-Ti合金体系都满足力学稳定性条件，而α相则不满足力学稳定性条件。四元合金Ti2448（Ti-24Nb-4Zr-7.9Sn合金）同时符合力学稳定性和能量稳定性条件，而且计算得到的Ti2448的杨氏模量与实验值非常接近。
本文还研究了低维体系γ-TiAl表面和Mg/TiAl界面的稳定性及氧、氢吸附对体系稳定性的影响机制。计算结果显示，O原子的吸附能与O、Ti及Al间的态密度重叠积分呈线性关系，O在γ-TiAl低指数面上吸附时存在O-Al和O-Ti键的竞争，O-Ti键略强于O-Al键使得O原子倾向于吸附在富Ti的环境，因此γ-TiAl氧化时更易于生成TiO2。对Mg/TiAl界面体系，界面处的Mg和Ti或Al原子处于未饱和键状态，可与H反应并稳定界面体系，本研究表明Mg/TiAl界面体系可作为吸氢载体而存储大量氢气，这也与实验发现一致。
With the development of computing science and especially the outcome of highperformence computer, computation materials science has become one of the mostactive areas in materials science. First-principles method, which based on the quantumtheory, does not rely on any empirical parameters to predict the physical and chemicalproperties of materials and has been widely used in designing new materials, owing tothe low cost and high efficiency.
Magnesium, aluminum, titanium, and their alloys are widely using in automobile,aerospace, medicine care, and so on, due to their light weight and special physical andchemical properties. This thesis uses first-principles method to study the mechanismsof alloying element and impurity influence on the phase stability and elastic propertiesof such kind alloys. Results presented here provide us a deep understanding on themicromechnisms of light metal alloys and a guidline for to the design of newmaterials.
For the pure metals, relationships between the electronic structure and the essentialproperties, i.e., the cohesive energy, the structural parameters, and elastic moduli havebeen established. All the calculated values are consistent with experimental results. Aparabolic relationship between an electronic structural parameter, the charge density atthe bond critical point and bulk modulus of metals is fitted. It is found that the chargeat bond critical point could act as an medium to make the connection between theelectronic structure and physical properties, such as lattice volume, cohesive energy,and elastic modulus, of metals.
Three special metals, Mg, Al, and Ti are selected to study in detail in this thesis. ForMg and Al metals, mechanisms of the alloying elements X (X=Al, Mg, Ti, V, Cr, Fe,Ni, Cu, Zr, Nb, Mo, Sn, Ta, and W) and the impurities X (X=H, C, N, and O) influenceon the phase stability and elastic properties were studied. Results show that Sn is aspecial element, it increases the stability in Mg but shows an opposite effect in Al. InMg, impurities H and O prefer to occupy the tetrahedral site, while C and N prefer tooccupy the octahedral site. The occupation behavior of C in Al is same with that in Mg.It prefers the octahedral site, while other three impurities prefer the tetrahedral site. Interm of the mechanical stability, all Mg-X and Al-X alloys satisfy the mechanicallystable criteria. The value of (C11-C12) of Mg-X is very sensitive to the alloyingelements, and a very small C44was obtained in the Al-Zr alloy implying that theobstacle for shear deformation is weak in this alloy. The analysis of electronicstructures shows that the bonding interaction beween alloying elements and theirneighboring atoms of host is the key factor that governs above behaviours. Further studies for the binary Mg17Al12alloy were also performed. It shows that alloyingelements Ca, Zr and La strongly affect the phase stability of Mg17Al12, but Ni, Cu andZn show weak influence on the phase stability. O prefers to occupy the tetrahedral sitesurrounded by four Mg atoms.
For Ti, mechanisms of alloying elements (Al, Cr, Cu, Fe, Mo, Nb, Ni, Sn, Ta, V, W,and Zr) and impurities (H, C, N, and O) influence on the phase stability and elasticproperties and on the martensite transformation of Ti were investigated. Resultsillustrate that all alloying elements stabilize the β phase and show similar influence onthe stabilization of α and α phases, but only Al and Sn increase the stability of ωphase, and the effect of alloying elements on the phase stability is relativelyindependent on the concentrations of alloying element in Ti. It is also shown that theNb significantly enhances the stability of β phase, and the effect is enhanced if otheralloying elements associate with Nb. Results also show that all impurities gainnegative occupation energy in Ti regardless the phases, and their occupation behaviorsdo not depend on the concentrations of impurity except the case that6.25at.%O in theα phase. The impurity changes the distribution of Ti d orbitals at the Fermi energylevel stabilizing the stability of the α and α phases over the β phase. The influence ofalloying elements on the martensite transformation of Ti is originated from affecting ofalloying elements on the mechanical stability. It is worth to note that the mechanicallystable criteria are satisfied for the α phase with impurity but not for the α phase withimpurity. Ti2448(Ti-24Nb-4Zr-7.9Sn) alloy shows good stability and low Young’smodulus, which are consistent with experimental results.
Fially, the adsorption of O atom on γ-TiAl surface and of H in Mg/TiAl sanwdishedsystem is studied. Results show that there is a linear relationship between theadsorption energy of O atom on γ-TiAl surface and integrals of overlaps between thePDOSs of O, Ti and Al. The O-Al and O-Ti bonding interactions compete each otherwhen oxygen is adsorbed. In general, the O-Ti bonding is stronger than the O-Albonding. This means oxygen is usually found in a Ti-rich environment where it islikely to generate TiO2. For the Mg/TiAl sanwdished system, the unsaturated bonds ofMg, Ti or Al atoms in the interface zones offer capturing centers to bond H atom tostabilize the system. Therefore the Mg/TiAl sanwdished system can act as hydrogenstorage media, which is consistent with experimental result.
本文分析了金属单质的弹性性能、结合能与电子结构间的关系。建立了体积、结合能、金属结构参数、弹性模量与金属的键合临界点处的电荷分布之间的关系。结果显示，计算值与实验值非常吻合，金属的体弹性模量与键合临界点处的电荷之间存在抛物线性关系。以键合临界点上的电荷这个参数为媒介，可以很方便地推导和构建金属的体积、结合能、结构参数以及体弹性模量间的关系。这些关系式的提出可以很方便地应用于考察金属的物理性质。
对Al和Mg-金属，本文从电子结构角度详细分析了元素X（作为合金元素X=Al，Mg，Ti，V，Cr，Fe，Ni，Cu，Zr，Nb，Mo，Sn，Ta，W；作为杂质元素X=H，C，N和O）对Mg和Al相稳定性和弹性性质的影响机制。计算发现，Sn元素对Mg和Al的相稳定性的影响完全不同，Sn能提高Mg的稳定性却会降低Al的稳定性。此外，杂质元素在Mg和Al中的占位行为也不尽相同，在Mg中，H和O倾向于占据四面体间隙位置，而C和N则倾向于占据八面体间隙位置；在Al中H，N和O将占据四面体间隙位置，而C则倾向于占据八面体间隙位置。本文详细研究了合金元素和杂质元素对Mg和Al弹性性质的影响并考察了力学稳定性。所有Mg-X和Al-X合金体系都符合力学稳定性条件，Mg-X的（C11-C12）值对合金元素非常敏感，Al-Zr合金有非常小的C44从而该合金体系非常容易发生剪切变形。电子结构分析显示合金及杂质原子与基体中近邻原子间的相互作用影响了基体的稳定性和弹性性质。本文进一步研究了合金元素和杂质元素对Mg17Al12合金影响。Ca，Zr和La对Mg17Al12合金的性质影响较大，Ni，Cu和Zn则相对较弱，杂质原子氧倾向于占据在四个Mg原子的中间。就弹性性质而言，合金元素显著地降低Mg17Al12的泊松比值。
对金属Ti，本文从电子结构角度分析了合金元素Al，Cr，Cu，Fe，Mo，Nb，Ni，Sn，Ta，V，W，和Zr对相稳定性和弹性性质的影响机制，考察了合金元素对其马氏体相变的影响机制，讨论了杂质元素H，C，N和O对钛的相稳定性和弹性性能的影响机制。分析显示，上述所有合金元素都能稳定β相，对α和α相有相似的影响，只有Al和Sn元素能够增加ω相的稳定性。合金元素的浓度对Ti的各个相的稳定性的影响作用则几乎一致。对二元及多元合金，计算结果表明，Nb可极大地改善β-Ti合金的稳定性，同时Nb与其它合金元素的联合作用亦可增强β-Ti的稳定性。此外，四种杂质元素在Ti的各个相中都具有负的占位能，且占位倾向与杂质浓度关联较弱（除6.25at.%的O占据α相体系外）。电子结构分析显示α-Ti合金体系的态密度与纯α-Ti非常相似，体系稳定系与Ti d电子在费米能级处的分布有一定关联，合金元素加入改变Ti d电子在费米能级处的分布，从而影响相稳定性。α-Ti合金体系都满足力学稳定性条件，而α相则不满足力学稳定性条件。四元合金Ti2448（Ti-24Nb-4Zr-7.9Sn合金）同时符合力学稳定性和能量稳定性条件，而且计算得到的Ti2448的杨氏模量与实验值非常接近。
本文还研究了低维体系γ-TiAl表面和Mg/TiAl界面的稳定性及氧、氢吸附对体系稳定性的影响机制。计算结果显示，O原子的吸附能与O、Ti及Al间的态密度重叠积分呈线性关系，O在γ-TiAl低指数面上吸附时存在O-Al和O-Ti键的竞争，O-Ti键略强于O-Al键使得O原子倾向于吸附在富Ti的环境，因此γ-TiAl氧化时更易于生成TiO2。对Mg/TiAl界面体系，界面处的Mg和Ti或Al原子处于未饱和键状态，可与H反应并稳定界面体系，本研究表明Mg/TiAl界面体系可作为吸氢载体而存储大量氢气，这也与实验发现一致。
With the development of computing science and especially the outcome of highperformence computer, computation materials science has become one of the mostactive areas in materials science. First-principles method, which based on the quantumtheory, does not rely on any empirical parameters to predict the physical and chemicalproperties of materials and has been widely used in designing new materials, owing tothe low cost and high efficiency.
Magnesium, aluminum, titanium, and their alloys are widely using in automobile,aerospace, medicine care, and so on, due to their light weight and special physical andchemical properties. This thesis uses first-principles method to study the mechanismsof alloying element and impurity influence on the phase stability and elastic propertiesof such kind alloys. Results presented here provide us a deep understanding on themicromechnisms of light metal alloys and a guidline for to the design of newmaterials.
For the pure metals, relationships between the electronic structure and the essentialproperties, i.e., the cohesive energy, the structural parameters, and elastic moduli havebeen established. All the calculated values are consistent with experimental results. Aparabolic relationship between an electronic structural parameter, the charge density atthe bond critical point and bulk modulus of metals is fitted. It is found that the chargeat bond critical point could act as an medium to make the connection between theelectronic structure and physical properties, such as lattice volume, cohesive energy,and elastic modulus, of metals.
Three special metals, Mg, Al, and Ti are selected to study in detail in this thesis. ForMg and Al metals, mechanisms of the alloying elements X (X=Al, Mg, Ti, V, Cr, Fe,Ni, Cu, Zr, Nb, Mo, Sn, Ta, and W) and the impurities X (X=H, C, N, and O) influenceon the phase stability and elastic properties were studied. Results show that Sn is aspecial element, it increases the stability in Mg but shows an opposite effect in Al. InMg, impurities H and O prefer to occupy the tetrahedral site, while C and N prefer tooccupy the octahedral site. The occupation behavior of C in Al is same with that in Mg.It prefers the octahedral site, while other three impurities prefer the tetrahedral site. Interm of the mechanical stability, all Mg-X and Al-X alloys satisfy the mechanicallystable criteria. The value of (C11-C12) of Mg-X is very sensitive to the alloyingelements, and a very small C44was obtained in the Al-Zr alloy implying that theobstacle for shear deformation is weak in this alloy. The analysis of electronicstructures shows that the bonding interaction beween alloying elements and theirneighboring atoms of host is the key factor that governs above behaviours. Further studies for the binary Mg17Al12alloy were also performed. It shows that alloyingelements Ca, Zr and La strongly affect the phase stability of Mg17Al12, but Ni, Cu andZn show weak influence on the phase stability. O prefers to occupy the tetrahedral sitesurrounded by four Mg atoms.
For Ti, mechanisms of alloying elements (Al, Cr, Cu, Fe, Mo, Nb, Ni, Sn, Ta, V, W,and Zr) and impurities (H, C, N, and O) influence on the phase stability and elasticproperties and on the martensite transformation of Ti were investigated. Resultsillustrate that all alloying elements stabilize the β phase and show similar influence onthe stabilization of α and α phases, but only Al and Sn increase the stability of ωphase, and the effect of alloying elements on the phase stability is relativelyindependent on the concentrations of alloying element in Ti. It is also shown that theNb significantly enhances the stability of β phase, and the effect is enhanced if otheralloying elements associate with Nb. Results also show that all impurities gainnegative occupation energy in Ti regardless the phases, and their occupation behaviorsdo not depend on the concentrations of impurity except the case that6.25at.%O in theα phase. The impurity changes the distribution of Ti d orbitals at the Fermi energylevel stabilizing the stability of the α and α phases over the β phase. The influence ofalloying elements on the martensite transformation of Ti is originated from affecting ofalloying elements on the mechanical stability. It is worth to note that the mechanicallystable criteria are satisfied for the α phase with impurity but not for the α phase withimpurity. Ti2448(Ti-24Nb-4Zr-7.9Sn) alloy shows good stability and low Young’smodulus, which are consistent with experimental results.
Fially, the adsorption of O atom on γ-TiAl surface and of H in Mg/TiAl sanwdishedsystem is studied. Results show that there is a linear relationship between theadsorption energy of O atom on γ-TiAl surface and integrals of overlaps between thePDOSs of O, Ti and Al. The O-Al and O-Ti bonding interactions compete each otherwhen oxygen is adsorbed. In general, the O-Ti bonding is stronger than the O-Albonding. This means oxygen is usually found in a Ti-rich environment where it islikely to generate TiO2. For the Mg/TiAl sanwdished system, the unsaturated bonds ofMg, Ti or Al atoms in the interface zones offer capturing centers to bond H atom tostabilize the system. Therefore the Mg/TiAl sanwdished system can act as hydrogenstorage media, which is consistent with experimental result.
引文
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