Atomic packing and short-to-medium range order evolution of Zr-Pd metallic glass

A larger-scale Zr₇₀Pd₃₀ alloy system has been simulated using molecular dynamics (MD) to investigate structure evolution in Zr₇₀Pd₃₀ metallic glass. The simulated pair distribution function of Zr₇₀Pd₃₀ metallic glass agrees well with the experimental results. Voronoi polyhedron analysis indicates that the icosahedra are not randomly distributed in space, but form characteristic intercrossed icosahedral clusters with medium-range order. Intercrossed icosahedral clusters are the dominant local configurations in Zr₇₀Pd₃₀ metallic glass and probably cause the quasicrystalline phase discovered in Zr₇₀Pd₃₀ metallic glass.     

Zr_(55)Cu_(35)Al_(10)金属玻璃中紧键结合团簇的定量表征

定量表征金属玻璃的原子结构是深入理解和解释金属玻璃独特的物理性能和力学性能的关键.本文通过铜模吸铸法制备了Zr55Cu35Al10大块金属玻璃圆棒状试样,并利用中子衍射获得试样的对分布函数,从而定量地定义了金属玻璃紧键合团簇模型中的紧键合团簇.还通过第一性原理分子动力学模拟对Zr55Cu35Al10大块金属玻璃局域原子结构进行模拟计算,从模拟得到的结构中提取了许多紧键合团簇,并通过团簇尺寸对其定量地表征.     

Glass forming ability of Zr– Al –Ni(Co,Cu) understood via cluster sharing model

Clusters are shared atoms in different ways with their neighboring clusters in the crystalline phases.Cluster formula [effective cluster]1(glue atom)xcan be used to describe crystalline phases,and the effective cluster means the true cluster composition due to cluster overlapping in the phase structure.Degree of cluster sharing of Zr6Al2Ni(InMg2),Zr2Co(Al2Cu) and Zr2Cu(MoSi2) phases is investigated in this paper.Ni3Zr9,Co3Zr8 and Cu5Zr10clusters are highlighted because they have the least degree of sharing and can best represent the local atomic short-range order features of the formed phases.It is pointed out that the least sharing clusters are correlated with metallic glass formation and are verified by experiments.     

金属玻璃Zr70Cu30常压热稳性的研究

本文利用由微机进行数据采集、显示和处理的差动扫描量热仪,并配以电阻测量,研究了金属玻璃 Zr70 Cu30的常压热稳性。测定了不同扫描速率下的晶化温度并求得晶化过程中几个阶段的晶化激活能;采取不同温度处理,测定了各温度下晶化量及相应的晶化激活能随时间的变化规律;在此基础上初步推测了该金属玻璃晶化过程的微观机制。     

分子动力学模拟研究钯金属团簇的熔化行为

用分子动力学方法,模拟了三种具有壳对称构型,含309个原子的钯金属团簇的熔化行为。钯原子间作用势采用Sutton-Chen多体作用势能。三种壳对称构型分别为正八面体（Cubooctahedron）,正十面体（Decahedron）和正二十面体（Icosahedron）。通过对升温过程中的热力学性质的分析,得到了钯金属团簇的熔点。不同构型钯金属团簇的熔点有细微差别,并且都远低于块状钯金属的熔点。进一步分析三种钯金属团簇升温过程中的结构和动力学性质,在分子水平上讨论了构型对熔化行为的影响。     

High entropy state of orientationally-disordered clusters in Zr-based bulk metallic glass

A phase transformation of a metastable Zr2Ni intermetallic crystalline phase to vitrify was studied with molecular dynamics (MD) simulations based on a plastic crystal model (PCM), which utilizes the orientational disorder of molecules of plastic crystals in a class of soft matter. The simulation results show ed that computational operations in MD-PCM for the random rotati ons of the clusters in the crystalline phase around their center of gravity and subsequent annealing lead to form a dense random pa cking structure from the metastable Zr2Ni phase. These randomly-rotated clusters provide high degrees of freedom in terms of atomic positions, which results in enhancing the glass-forming ability of the alloy. The critical fraction of the number of rotated cl usters for forming the glassy phase ( fc^R) is evaluated to be 0.75 ? 0.80. Thus, the critical fraction of the number of un-rotated clusters (fc^U=1?fc^R) is close to the critical concentration of site percolation for metallic materials. The mechanism of the metastable Zr2Ni phase to vitrify with increasing f^R was analyzed with a concept of communal entropy in the free volume theory with solid- and liquid-like cells proposed by Cohen and Grest. The MD-PCM for the metastable Zr2Ni phase suggests that Zr-based bulk metallic glass (BMG) can be regarded as an alloy in a high rotation entropy state of cl usters and that glass transition takes place by percolation of th e nuclei of a liquid-like glassy phase.     

Effects of scandium addition on microstructure and mechanical properties of ZK60 alloy

Series of rod samples of Zr55Al10Ni5Cu30 alloy were prepared by magnetic suspend melting and copper mold suction casting method.The effect of thermal rate treatment(TRT) process on glass forming ability(GFA),mechanical properties and microstructure of Zr-based bulk metallic glass were investigated.It shows that GAF,mechanical properties and microstructure of as-cast Zr55Al10Ni5Cu30 BMGs alloy to a large extent is related to TRT process.GFA and thermal stability of as-cast Zr55Al10Ni5Cu30 alloy increase w...     

室温单轴压缩断裂后块状非晶局部自由体积增加的直接观察

利用透射电子显微术，研究了Zr55Al10Ni5Cu30块状非晶室温单轴压缩断裂后样品微观结构变化特征，实验观察到由于塑性形变的集中导致的局部区域内自由体积增加现象，表明局部自由体积增加主导着非晶合金的形变行为。     

Zr_（55）Al_（10）Cu_（30）Ni_5块体非晶合金轧制塑性变形三维有限元分析

利用ANSYS/LS-DYNA显式动力学分析有限元法对Zr55Al10Cu30Ni5块体非晶合金的室温轧制塑性变形过程进行模拟计算,分析了非晶合金变形区域内的最大剪切应力分布与压下率的关系。计算得出了稳定轧制阶段不同压下率下非晶合金的应力和应变分布。计算结果表明,轧制变形区的最大剪切应力随压下率的增大而增大,并且在最大剪切应力超过屈服应力的局部区域非晶合金发生了非均匀塑性变形。模拟分析的结果与实验研究结果相符合,从而为进一步研究室温轧制变形诱导非晶合金微观结构变化提供理论依据。     

无钎焊料与Zr基块状非晶合金的润湿行为

通过座滴法研究了Sn-In、Sn-Bi和Sn-Ag-Cu三种焊料分别与块状非晶合金Zr44Cu40Al8Ag8的润湿行为.结果显示在三种焊料中,Sn-In对块状非晶合金Zr44Cu40Al8Ag8的润湿性最好,而Sn-Bi焊料对块状非晶合金Zr44Cu40Al8Ag8的润湿性最差.利用扫描电镜研究了Sn-In焊料与块状非晶合金Zr44Cu40Al8Ag8的界面特征,其界面处有化合物出现.     

Cu-Zr-Al大块非晶合金的制备及性能研究

采用铜模铸造的方法制备了Cu48Zr52-xAlx(x=6,7,8,9,10,at%)几种合金,X射线衍射(XRD)实验检验Cu48Zr44Al8,Cu48Zr43Al两种合金样品为完全非晶态.对样品进行差示扫描量热分析(DSC)考查三种大块非晶合金的非晶形成能力,以及Al的添加对非晶形成能力的影响.结果表明:当铝含量X=9时,合金的非晶形成能力及热稳定性最好.     

添加微量Y、La对Zr基非晶合金耐蚀性的影响

通过计算机编程建立Zr2Cu晶体相中以Cu原子为中心的原子团簇模拟Zr基非晶中二十面体原子团簇模型,应用实空间的递推方法计算了Zr2Cu晶体相中的费米能级及团簇中Cu与近邻合金元素Y、La、Zr的键级积分.结论分析表明:Y、La易于占据Zr-Cu晶体相中Zr原子,使非晶形成能力上升,同时可提高耐腐蚀性,因此,通过加入少量的Y、La元素可制备出具有较高耐腐蚀性能的Zr基大块非晶材料.     

Cu60Zr29Ti11大块非晶合金的黏度特征和强液体行为

*采用铜模铸造法制备了Cu₆₀Zr₂₉Ti₁₁大块非晶合金, 用X射线衍射仪、三点压弯式黏度仪对该非晶合金的动力学性质进行了研究. 测定了大块非晶合金Cu₆₀Zr₂₉Ti₁₁在过冷液相区的黏度, 得到了它的动力学脆性系数m=31, 以及流变激活能E=63.4 kJ/mol. 表明大块非晶合金Cu₆₀Zr₂₉Ti₁₁是一种强液体, 有较强的非晶形成能力, 形成非晶比较稳定. 分析了合金在过冷态的流变激活能变化规律, 发现流变激活能的变化并不符合Kivelson的Super-Arrhenius公式.     

Zr基大块非晶合金制备轴承滚动体的应用研究

用Zr基大块非晶合金制备了2206型号轴承的滚动体。采用大载荷高速转动试验，进行了快速轴承疲劳寿命测试。结果显示，Zr基大块非晶合金轴承滚动体与GCr15轴承合金滚动体相比，轴承的失效形式不同，Zr基大块非晶合金轴承滚动体的耐磨性明显优于GCr15轴承合金滚动体。     

轧制对Zr60Al15Ni25块体非晶合金晶化动力学的影响

通过线性DSC实验研究了轧制对Zr60Al15Ni25大块非晶合金晶化动力学的影响。实验结果表明,Zr60Al15Ni25非晶合金在轧制塑性变形过程中,随着变形量的增加,热稳定性降低。Zr60Al15Ni25块体非晶合金轧制后原子组态的变化主要影响晶化的形核阶段,变形量较低时(20%)合金原子组态向无序方向发展,导致晶化速率变慢,晶化变得比较困难。随着轧制的进一步增加,合金原子的无序性降低,晶化速率又逐渐提高,从而使其在随后加热过程中的晶化变得比较容易。     

铝、锆液固态转变和动力学性质的第一性原理分子动力学研究

采用第一性原理分子动力学(Ab Initio Molecular Dynamics,AIMD)方法研究了Al和Zr液固转变过程中的能量、偶关联函数、结构因子和键对分布的变化规律,获得了不同温度下两种金属液体的扩散系数和黏度.结果表明,AIMD计算得到的液态金属偶关联函数、结构因子和扩散系数与实验测量数据符合得很好.在冷速为5.0×1013和2.5×1013K/s时,液态Al分别在730K附近发生玻璃化转变或者形成有一定缺陷的fcc晶体结构.在平均冷却速率为4.3×1013和2.0×1014K/s的条件下,液态Zr在1200K时分别开始转变为热力学上亚稳定的bcc结构和玻璃相.Zr的液态和玻璃态结构中二十面体和bcc类型短程序是其主要拓扑短程序.     

Effect of TRT process on GFA, mechanical properties and microstructure of Zr-based bulk metallic glass

The effect of yttrium addition on the glass-forming ability(GFA) and mechanical properties of the Zr-based (Zr_(0.525)Al_(0.1)Ti_(0.05)Cu_(0.179)Ni_(0.146))_(100-x)Y_x and(Zr_(0.55)Al_(0.15)Ni_(0.1)Cu_(0.2))_(100-x)Y_x(x=0,0.2,0.4 0.6,1,2) alloys was studied.Micro-alloying of 0.6%yttrium enhances the room temperature ductility as well as the GFA of the Zr-based alloys.The mechanism of enhancing the GFA and room temperature ductility was analyzed.It is indicated that proper yttrium addition stabilizes the...     

Containerless solidification of Zr41Ti14Cu12.5Ni10Be22.5 glass-forming alloy in drop tube

Droplets of Zr41Ti14Cu12.5Ni10Be22.5 glass form-ing alloys with different sizes are solidified in a drop tubecontainerless processing. Glass transition behavior, crystal-lization kinetics, and the phase evolution during annealing of the Zr41Ti14Cu12.5Ni10Be22.5 glassy spheres are investigated. The experimental results indicate that the apparent activation energy of the glass transition (Eg = 435.5 kJ/mol), and the activation energy of the main crystallization reaction (Ep1 = 249.6 kJ/mol) are obviously different from those of bulk glass samples prepared by water quenched (Eg = 559.1 kJ/mol and Ep1 =192.5 kJ/mol). The difference is discussed in the view point of the atomic configuration of the liquid state of the metallic glass and nucleation mechanism.     

Cu_(60)Zr_(29)Ti_(11)大块非晶合金的黏度特征和强液体行为

采用铜模铸造法制备了Cu60Zr29Ti11大块非晶合金,用X射线衍射仪、三点压弯式黏度仪对该非晶合金的动力学性质进行了研究.测定了大块非晶合金Cu60Zr29Ti11在过冷液相区的黏度,得到了它的动力学脆性系数m=31,以及流变激活能E=63.4kJ/mol.表明大块非晶合金Cu60Zr29Ti11是一种强液体,有较强的非晶形成能力,形成非晶比较稳定.分析了合金在过冷态的流变激活能变化规律,发现流变激活能的变化并不符合Kivelson的Super-Arrhenius公式.     

Microstructure and mechanical properties of a novel Zr-based bulk metallic glass composite

Zr48.5Cu46.5Al5 bulk metallic glass （BMG） composites with diameters of 3 and 4 mm were prepared through suction casting in an arc melting furnace by modulating the alloy composition around the monothetic BMG composition of the high glass forming ability. Microstructural characterization reveals that the composites contain micron-sized CuZr phase with martensite structure, as well as nano-sized Zr2Cu crystalline particles and Cu10Zr7 plate-like phase embedded in an amorphous matrix. Room temperature compression tests showed that the composites exhibited significant strain hardening and obvious plastic strain of 7.7% for 3 mm and 6.4% for 4 mm diameter samples, respectively.