L10-TiAl合金点缺陷结构的赝势平面波方法研究

采用第一原理赝势平面波方法,计算了L10-TiAl金属间化合物点缺陷结构的能量、几何与电子结构。点缺陷形成热与形成能的计算结果表明：富Ti合金易出现Ti反位缺陷,富Al合金易出现Al反住缺陷。点缺陷结构类型与实验结果一致。基于晶体总电子态密度结构信息,上述计算结果被初步分析。通过计算点缺陷结构模型的弹性常数,比较其G／B值,初步得出点缺陷致使L10-TiAl金属间化合物的室温塑性进一步变差。     

SrTiO3材料中氧空位的密度泛函理论

计算了SrTiO3-δ（δ=0，δ=0．125）体系电子结构，分析了氧空位对SrTiO3晶体的价键结构、能带、态密度、分波态密度、差分电荷密度的影响。所有计算都是基于密度泛函理论（DFT）框架下的第一性原理平面波超软赝势方法。计算结果表明：当氧空位浓度δ=0．125时，空位在母体化合物SrTiO3中引入了大量的传导电子，费米能级进入导带，体系显示金属型导电性。由于空位掺杂，导带底附近的态密度发生了畸变，刚性能带模型不再适合描述SrTiO2.875体系。同时，在导带底附近距离费米能级0．3eV处引入了空位能级，这和实验测得的SrTiO3材料内中性氧空位的电离能约为0．4eV相符。此外，Mulliken布局分析、分波态密度和差分电荷密度分析表明，该空位能级主要由与其最近邻的两个Ti原子的3d电子态贡献，并且由该空位引入的导电电子大部分都局域在空位最近邻的两个Ti原子周围。最后，计算了三种典型平衡条件下SrTiO3晶体内中性氧空位的形成能。     

L10-TiAl金属间化合物4d过渡金属合金化电子结构与力学性能计算

采用第一原理赝势平面波方法研究了TiAl-X（X为4d过渡金属）超胞合全体系的几何、能量与电子结构。通过计算、比较、分析Ti7Al8X与Ti8Al7X超胞的合金形成能,本文得出4d过渡金属在L10-TiAl合金中的占位情况：Y、Zr、Nb、Mo和Tc主要优先占据Ti原子位,而Ru、Rh、Pd、Ag和Cd则主要优先占据Al原子住。合金化元素价电子态密度图的变化,较好地解释了4d过渡金属在L10-TiAl合金中的占位规律。合金化超胞模型G／B值显示Mo、Tc、Ru、Rh、Pd和Ag有利于改善TiAl合金的室温塑性,而Y、Zr、Nb、和Cd则相反。Mo、Ag与Nb的合金化效应与实验结果一致,其余的4d过渡金属对L10—TiAl合金的韧化效应还需要实验进一步验证。     

四元Heusler合金CoFeTiSb的空位和反位缺陷效应

采用密度泛函理论研究了空位和反位缺陷效应对四元Heusler合金CoFeTiSb电子结构的影响。结果表明,Vd_(Co)、Vd_(Fe)空位缺陷和Ti_(Sb)反位缺陷具有负的形成能,能保持85%以上的自旋极化率,在CoFeTiSb合金工业制备过程中自发形成几率较大;Vd_(Ti)、Vd_(Sb)空位缺陷和Fe_(Co)反位缺陷虽然费米面处自旋极化率为100%,仍保持半金属性,但正的形成能表明在制备过程中它们出现的几率较小。此外,Sb_(Co)、Sb_(Fe)、Sb_(Ti)、Co_(Ti)、Fe_(Ti)反位缺陷由于具有较大的形成能和半金属性破坏,自旋极化率不同程度降低。     

5d过渡金属掺杂γ-TiAl合金的第一性原理研究

采用基于密度泛函理论的第一性原理平面波赝势方法,系统地研究了5d过渡金属在γ-TiAl合金中的占位及占位方式,获得了过渡金属掺杂合金体系的形成能、几何结构、电子结构及电荷布居值等参数.结果表明:5d过渡金属元素Hf、Ta和W优先占据γ-TiAl合金中的Ti位;Os、Ir、Pt、Au等优先占据Al位;Re则既有占据Ti位的可能,也有占据Al位的可能,但占据Al位的趋势略大.通过对不同元素掺杂体系的能带结构、态密度和电荷布居值的计算和分析,进一步验证了不同过渡金属元素在TiAl合金中的占位规律,解释了5d过渡金属掺杂对TiAl合金体系结构和性能的影响.     

金属掺杂改善HfO2阻变存储器(RRAM)氧空位导电细丝性能

本研究采用金属掺杂的方式调控氧空位导电细丝的电子结构以获得更好的器件性能.计算了HfO2体系中四组氧空位的形成能,得到VO4-VO23-VO34-VO46最易形成的氧空位簇;分波电荷态密度进一步表明在[010]晶向上电荷聚集形成导电通道.另外,研究了Ag、Mg、Ni、Cu、Al、Ta、Ti掺杂对该缺陷体系电子结构的影响...     

B2 Fe-Al合金中与空位有关的弛豫

利用内耗方法对空冷B2 Fe-Al合金中原子缺陷的运动特征进行了研究.在210℃(称为P1峰)和410℃(称为P2峰)附近观察到两个与样品热空位浓度密切相关的弛豫型内耗峰.研究表明,P1峰产生于应力作用下双空位(V_(Fe)V_(Al))的重新取向,而P2峰起源于反位置原子与Fe空位之间的相互作用.对于富Fe的B2 Fe-Al合金,P2峰产生于应力作用下三倍体缺陷(2V_(Fe)Fe_(Al))的重新取向;而对于富Al的B2 Fe-Al合金,P2峰则产生于应力诱导下Al反位置原子在Fe空位之间的运动.     

Ti-Al-TiC系统的反应合成与相形成过程

采取原位热压方法,以Ti、Al、TiC为原料合成了TiAl/Ti2AlC复合材料.通过差热分析和X衍射图谱,分析了从600℃到1300℃,Ti-Al-TiC系统的反应合成过程和相形成规律.反应大致可分为两个阶段:900℃之前,Ti和Al的反应生成TiAl金属间化合物;900℃之后,TiAl金属间化合物和TiC反应并合成致密TiAl/Ti2AlC复合材料.讨论了这两个阶段的反应机理及烧结产物的微观结构特点.     

4d过渡金属替位掺杂γ-TiAl基合金的第一性原理研究

采用基于密度泛函理论的第一性原理方法,计算研究了4d过渡金属X在γ-TiAl中替位掺杂形成的Ti7XAl8和Ti8Al7X体系的几何结构、总能量和弹性常数。对系统总能量、形成能的计算结果揭示Tc、Ru、Mo和Nb替代Al原子(或Ti原子),Rh和Pd替代Al原子掺杂体系比纯γ-TiAl体系更稳定,有利于制备γ-TiAl基合金。分析Ti7XAl8和Ti8Al7X体系的轴比c/a发现,4d过渡金属元素Y、Zr、Tc、Ru、Rh、Mo和Nb替代Al,Y、Ag、Rh和Pd替代Ti均能明显改善γ-TiAl基合金的延性。对弹性模量比的研究表明,Y、Zr、Tc、Ag、Ru、Rh、Pd、Mo和Nb替代Al原子掺杂有利于改善γ-TiAl基合金的韧性。综合分析确认,Mo和Nb易于添加到γ-TiAl基合金中并且有利于改善材料的延性和韧性。这一结论能够与他人的实验研究结果相互佐证。     

Ti/Al异种材料真空扩散焊及界面结构研究

采用钛板表面渗铝工艺成功地实现了Ti/Al的扩散连接,通过扫描电镜(SEM)、显微硬度、X射线衍射等,对Ti/Al扩散焊接头区的组织结构进行了分析.试验结果表明:Ti/Al扩散焊接头区由钛侧界面、扩散过渡区、铝侧界面组成;在Ti/Al扩散焊界面附近的过渡区中可能形成Ti3Al、TiAl和TiAl3金属间化合物.控制工艺参数能够减小生成的金属间化合物层的厚度.距扩散焊界面较远铝基体一侧的显微硬度为30～40HM,钛基体和过渡区界面附近没有明显的脆性相.     

Electronic Structure Effect on Model Cluster for L1_2 Structure of Al_3Ti Intermetallic Compound with an Addition of Alloying Elements Fe, Ni and Cu

By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.     

Positron Lifetime Study of the Single-Phase B2 Ni100-xAlx and Ni50-xCoxAl50 Intermetallics

To whom correspondence should be addressedE-mail: jtguo@imr.ac.cn1. IntroductionIt is now well established that the mechanicalproperties of NIAI are strong functions of composition and often of thermal history. These dependencieshave been correlated in part to the presence of pointdefects. The observation of off-stoichiometric hardening in NiAI, for instance, has been attributed tothe constitutional point defects[1'2]. Previous investigators have attempted to relate this hardening tothe co…     

Ni50Ti50非晶粉末在球磨时的稳定性

将Ｎｉ５０Ｔｉ５０单质混合粉末经机械合金化形成非晶态合，再进一步球磨使其产生晶化。结果表明，晶化产物为Ｎｉ３Ｔｉ金属间化合物。当Ｎｉ５０Ｔｉ５０非晶体加热时，产生的晶化产物有ＮｉＴｉ，ＮｉＴｉ２和Ｎｉ３Ｔｉ三种金属间化合物。本文通过ＤＳＣ差热分析，测定了Ｎｉ５０Ｔｉ５０非晶合金的晶化热及晶化激活能，并讨论了过度球磨时非晶晶化机制。     

First-principles study of point defects and Si site preference in Al3Ti

The formation energies of various point defects in Al₃Ti(D0₂₂) have been calculated by using first-principles calculation. The effects of vacancies on Si site preference were examined to better understand Si substitution behavior in Al₃Ti. The results show that, under Al-rich condition, the formation energy of antisite Al_Ti is the lowest than those of other point defects, and Ti vacancy is more preferred than Al vacancy. But Si prefers to occupy Al vacancy compared with Ti vacancy which causes a finite solubility of Si in Al₃Ti system. The calculation is instructive for the further improvements of process of Si removal.     

Effect of Vacuum Heat Treatment on the Microstructure and Tribological Property of Ti–6Al–4V Alloy with Cu Coating

The effect of vacuum heat treatment on the interface microstructure and tribological property of Cu-coated Ti – 6Al – 4V alloy is investigated herein. After the vacuum heat treatment process, a diffusion layer is formed at the interface between the Cu coating and the Ti – 6Al – 4V substrate. The formed intermetallic compounds at the interface between the Ti – 6Al – 4V substrate and Cu coating are CuTi₂, CuTi, Cu₄Ti₃, and β-Cu₄Ti. The activation energy of intermetallic compound growth in the diffusion zone of Cu-coated Ti – 6Al – 4V is 126.0 kJ mol⁻¹, and the pre-exponential factor is 0.1 m² s⁻¹. The tribological properties of the Cu-coated Ti – 6Al – 4V alloy are best when subjected to diffusion treatment at 700 °C for 300 min, with weight loss reduced by 58.2% compared to the Ti – 6Al – 4V alloy. The wear resistance of the Ti – 6Al – 4V alloy can be enhanced by Cu coating and vacuum diffusion heat treatment, and the formation of the Cu – Ti intermetallic compound contributes to this improvement. These findings offer new insights for further advancements in the tribological properties of titanium alloys.     

Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles study

For NiAl intermetallic compound with B2 structure, there is still no calculation combining models of single and multiple layers while using the same basic set. Furthermore, some recently proposed criteria for brittleness and toughness have not been used to analyze its deformation behavior. Thus, first-principles calculation was applied to comprehensively study the elastic properties, ideal strength, generalized stacking fault energy and surface energy of B2-NiAl intermetallic compound. The results suggest that calculations based on the current basic set give more accurate lattice parameters and elastic moduli. The Pugh criterion and Cauchy pressure cannot be used to interpret the intrinsic brittleness of NiAl. In comparison, the ductility parameter based on the strain energy under elastic instability and ZCT and Rice criteria based on generalized stacking fault energy and surface energy successfully identify the intrinsic brittleness of the NiAl intermetallic compound. The reason why [111] slip always occurs in the deformation along [100] direction was clarified by examining the critical value for brittle-ductile transition. The results of density of state indicate shear deformation has less impact on structural stability, and the change of charge density difference implies that <001> shear induces more intensive redistribution of charge density, which is well correlated to the brittleness and deformation behavior of NiAl intermetallic compound.     

LiMgPbSb型四元Heusler合金CrFeHfGa原子缺陷和无序效应

基于密度泛函理论的第一性原理计算,研究了LiMgPbSb型Heusler合金CrFeHfGa的原子缺陷及其无序效应。结果表明,原子之间交换无序以及Cr、Fe、Hf、Ga原子的25%缺陷对CrFeHfGa合金结构、磁性和自旋极化率都会造成不同程度的影响。对于原子缺陷,Ga原子缺陷具有最低形成能,但可以保留60%左右的自旋极化率;而Fe、Cr、Hf原子缺陷形成能相对较高,其中Hf缺陷可以保留86.58%的自旋极化率。对于原子交换无序,计算发现Ga-Hf和Cr-Fe无序形成能较低,在实验中出现的可能性较大。Cr-Fe交换无序结构可以保留92.43%的高自旋极化率,说明这种无序并不影响CrFeHfGa合金的自旋电子学应用。