镁合金原子尺度计算与模拟研究进展

随着计算机技术的飞速发展，第一性原理计算与分子动力学模拟的方法在材料设计与机理研究中起到至关重要的作用。本文总结了第一性原理计算在镁合金广义层错能、晶格常数、弹性常数、裂纹形成能等方面的应用，综述了分子动力学模拟在镁合金孪晶界演变与迁移、孪晶界与位错及晶界的交互作用、元素偏析对界面的影响、析出相与孪晶界的交互行为等方面的应用。并对第一性原理计算及分子动力学模拟在镁合金研究中的应用现状与目前仍存在的局限性进行了论述，同时展望了镁合金原子尺度计算与模拟研究的发展前景。     

分子动力学在材料科学中的应用

分子动力学方法是进行物质原子或分子层次计算机模拟时所采用的一种基本方法。通过分子动力学模拟，可以给出原子尺度上材料及其演化过程细节的可能性，具有无先例的准确性，使材料设计和性能预测成为可能。本文分析了分子动力学模拟的基本原理和算法；综述了分子动力学在材料科学中的应用，介绍了最近发展的第一原理分子动力学模拟，指出材料科学中第一原理分子动力学模拟的应用还有待进一步发展。     

金刚石与钛的原子热压扩散行为的分子动力学模拟

应用分子动力学方法模拟了金刚石与钛在热压扩散过程中的原子扩散行为,模拟了不同扩散温度下金刚石与钛界面的原子扩散过程,得到了界面的原子浓度分布、扩散速度以及模拟扩散系数值;采用热压扩散法在金刚石表面镀覆钛层并测量界面的扩散带宽度。研究结果表明：在热压扩散过程中C原子的扩散速度大于Ti原子;随着扩散温度的升高,原子存在低速和快速两个扩散阶段。通过热压扩散的分子动力学模拟对模拟的扩散系数进行数据拟合,能够确定C和Ti原子的扩散因子和扩散激活能,从而简单、有效地确定原子的扩散系数计算公式。金刚石与钛扩散带宽度的计算值与实测值相近,应用分子动力学方法获得的原子扩散系数公式是可行的。     

热塑性聚合物热熔接过程界面扩散行为分子动力学模拟

采用分子动力学模拟方法对热塑性聚合物的热熔接过程界面扩散行为进行了研究,建立了具有两个层晶胞的聚甲基丙烯酸甲酯(PMMA)界面模型,采用等温等压(NPT)系综分别对不同温度及压力下界面间分子链扩散行为进行了模拟,计算了PMMA界面体系原子扩散系数、扩散层厚度及界面结合能,分析了温度、压力等因素对界面扩散行为的影响规律....     

装甲防护陶瓷-金属叠层复合材料界面研究进展

将陶瓷与金属以一定顺序逐层叠加,可制成叠层结构的复合材料,兼具陶瓷高强度、高硬度、低密度及金属强延展性的特点,从而应用于防弹装甲材料.但叠层材料存在界面结合弱、受冲击时裂纹易在界面处产生,且裂纹尖端应力集中导致界面处材料易脱黏等问题.本文针对陶瓷-金属叠层复合材料的界面结构及结合强度的问题,从界面结构的制备和观察、界面断裂的相场模拟、界面抗冲击性的有限元模拟和界面强度的第一原理计算等方面进行了综述,并对未来发展方向提出建议.     

氨基链修饰氧化石墨烯/环氧树脂界面性能的分子动力学模拟

目的 对氨基链修饰氧化石墨烯与DGEBA/3,3′-DDS环氧树脂复合材料界面的形成过程和性能进行理论研究,为环氧树脂涂层的性能改性提供理论依据.方法 利用Materials Studio 2019软件的Amorphous Cell模块建立了复合材料界面模型,采用分子动力学模拟方法对界面的结构、能量变化、界面处基团运动...     

磁控溅射薄膜生长的模拟方法

磁控溅射技术制备的薄膜膜层均匀,内部无气孔,密度高,与衬底的附着性良好,薄膜质量高,被广泛应用于科学研究和工业生产中,且适合应用计算机模拟来研究溅射过程和溅射结果,这样既可以检验模拟的准确性,又可以对实验现象的内在意义进行挖掘,为后续实验提供参考信息。在介绍磁控溅射薄膜生长常用模拟方法原理的基础上,详细讨论了第一性原理(First-principles calculations)、分子动力学(Molecular dynamics,MD)和蒙特卡洛(Monte Carlo,MC)等3种方法的适用条件和模拟结果,从3种方法适合解决的问题、相互之间的区别等方面,对国内外最新的研究进展进行总结与分析。发现3种方法在精确度和计算量上依次递减,在可模拟的时间和空间尺度上依次递增,在模拟对象上,第一性原理方法由于其高度的精确性被广泛应用于对薄膜本身的性质或对粒子间的运动等方面,且模拟结果可以是具体数值,从而对实验进行更加精确的预测和指导,分子动力学方法多用于模拟薄膜生长过程和原子间行为等方面,蒙特卡洛方法相较于前两者,用途更加广泛,可模拟的对象除了薄膜本身,也可以对电磁场等进行模拟。最后,对磁控溅射薄膜生长模拟未来的研究方向进行了展望。     

高熵合金相形成规律与合金设计

根据高熵合金相形成规律和合金设计研究的进展,概括了两类高熵合金的设计方法:参数计算法和计算机模拟法。参数计算法中详细介绍了混合焓、混合熵、原子半径差异、电负性差异等各参数对高熵合金中固溶体相、拓扑密排相、非晶相和共晶高熵合金的形成规律以及价电子对固溶体的晶体结构影响和性能的影响规律及合金设计方法。计算机模拟方法中概括了第一性原理计算、分子动力学和相图模拟3种方法在高熵合金设计中的应用。     

闪锌矿结构AIN、AIP和AlAs的介电和弹性性质的第一性原理研究

采用第一性原理赝势平面波方法对闪锌矿结构AIN、AIP和AlAs的电子结构,介电和弹性性质进行计算,结果表明:基于密度函数扰动理论计算的这些材料的介电和弹性性质与其它第一性原理和分子动力学计算值一致性较好,但与实验值之间有一定的差异:晶格参数的优化、赝势的选取和交换关联项的选择都对计算结果有较大影响.根据计算的弹性常数绘制了这些材料特征平面(101)面的弹性模量图,为这方面材料的力学研究提供参考.     

闪锌矿结构AlN、AlP和AlAs的介电和弹性性质的第一性原理研究

采用第一性原理赝势平面波方法对闪锌矿结构AlN、AlP和AlAs的电子结构，介电和弹性性质进行计算，结果表明：基于密度函数扰动理论计算的这些材料的介电和弹性性质与其它第一性原理和分子动力学计算值一致性较好，但与实验值之间有一定的差异：晶格参数的优化、赝势的选取和交换关联项的选择都对计算结果有较大影响。根据计算的弹性常数绘制了这些材料特征平面（101）面的弹性模量图，为这方面材料的力学研究提供参考。     

Effects of Post-weld Heat Treatment on Microstructure,Mechanical Properties and the Role of Weld Reinforcement in 2219 Aluminum Alloy TIG-Welded Joints

In as-welded state, each region of 2219 aluminum alloy TIG-welded joint shows diff erent microstructure and microhardness due to the diff erent welding heat cycles and the resulting evolution of second phases. After the post-weld heat treatment, both the amount and the size of the eutectic structure or θ phases decreased. Correspondingly, both the Cu content in α-Al matrix and the microhardness increased to a similar level in each region of the joint, and the tensile strength of the entire joint was greatly improved. Post-weld heat treatment played the role of solid solution strengthening and aging strengthening. After the post-weld heat treatment, the weld performance became similar to other regions, but weld reinforcements lost their reinforcing eff ect on the weld and their existence was more of an adverse eff ect. The joint without weld reinforcements after the post-weld heat treatment had the optimal tensile properties, and the specimens randomly crack in the weld zone.     

The First Phase of the SRIF Industrialized Base in ＂West Area＂ Has Been Put into Operation

After nearly two years＇ tense construction, the first phase of industrialized base of Shenyang Research Institute of Foundry （SRIF）, located at the Tiexi Casting and Forging Industrial Park in the west of Tiexi District, has now been completed and formally put into operation.     

Thermodynamics Study on the Decomposition of Chromite with KOH

Institute of Process Engineering, Chinese Academy of Sciences, China, has proposed a method for oxidative leaching of chromite with potassium hydroxide. Understanding the mechanism of chromite decomposition, especially in the potassium hydroxide fusion, is important for the optimization of the operating parameters of the oxidative leaching process. A traditional thermodynamic method is proposed and the thermal decomposition and the reaction decomposition during the oxidative leaching of chromite with KOH and oxygen is discussed, which suggests that chromite is mainly destroyed by reactions with KOH and oxygen. Meanwhile, equilibrium of the main reactions of the above process was calculated at different temperatures and oxygen partial pressures. The stable zones of productions, namely, K2CrO4 and Fe2O3, increase with the decrease of temperature, which indicates that higher temperature is not beneficial to thermodynamic reactions. In addition, a comparison of the general alkali methods is carried out, and it is concluded that the KOH leaching process is thermodynamically superior to the conventional chromate production process.     

Influence of Heat Treatment on Damping Behaviour of the Magnesium Wrought Alloy AZ61

The effect of isochronal heat treatments for 1h on variation of damping, hardness and microstructural change of the magnesium wrought alloy AZ61 was investigated. Damping and hardness behaviour could be attributed to the evolution of precipitation process. The influence of precipitation on damping behaviour was explained in the framework of the dislocation string model of Granato and Lücke.     

Effect of Rare Earth Doping on Impedance,Modulus and Conductivity Properties of Multiferroic Composites:0.5(BiLa_xFe_(1-x)O_3)–0.5(PbTiO_3)

The Lanthanum-doped bismuth ferrite–lead titanate compositions of 0.5(Bi LaxFe1-xO3)–0.5(Pb Ti O3)(x = 0.05,0.10,0.15,0.20)(BLxF1-x-PT) were prepared by mixed oxide method.Structural characterization was performed by X-ray diffraction and shows a tetragonal structure at room temperature.The lattice parameter c/a ratio decreases with increasing of La(x = 0.05–0.20) concentration of the composites.The effect of charge carrier/ion hopping mechanism,conductivity,relaxation process and impedance parameters was studied using an impedance analyzer in a wide frequency range(102–106Hz) at different temperatures.The nature of Nyquist plot confirms the presence of bulk effects only,and non-Debye type of relaxation processes occurs in the composites.The electrical modulus exhibits an important role of the hopping mechanism in the electrical transport process of the materials.The ac conductivity and dc conductivity of the materials were studied,and the activation energy found to be 0.81,0.77,0.76 and 0.74 e V for all compositions of x = 0.05–0.20 at different temperatures(200–300 °C).     

Quantitative Analysis of the Crystallographic Orientation Relationship Between the Martensite and Austenite in Quenching–Partitioning–Tempering Steels

The orientation relationships(ORs)between the martensite and the retained austenite in low-and medium-carbon steels after quenching–partitioning–tempering process were studied in this work.The ORs in the studied steels are identified by selected-area electron diffraction(SAED)as either K–S or N–W ORs.Meanwhile,the ORs were also studied based on numerical fitting of electron backscatter diffraction data method suggested by Miyamoto.The simulated K–S and N–W ORs in the low-index directions generally do not well coincide with the experimental pole figure,which may be attributed to both the orientation spread from the ideal variant orientations and high symmetry of the low-index directions.However,the simulated results coincide well with experimental pole figures in the high-index directions{123}_(bcc).A modified method with simplicity based on Miyamoto’s work was proposed.The results indicate that the ORs determined by modified method are similar to those determined by Miyamoto’method,that is,the OR is near K–S OR for the low-carbon Q–P–T steel,and with the increase of carbon content,the OR is closer to N–W OR in medium-carbon Q–P–T steel.     

Using Finite Element and Contour Method to Evaluate Residual Stress in Thick Ti-6Al-4V Alloy Welded by Electron Beam Welding

This work was to reveal the residual stress profile in electron beam welded Ti-6Al-4V alloy plates(50 mm thick) by using finite element and contour measurement methods.A three-dimensional finite element model of 50-mmthick titanium component was proposed,in which a column–cone combined heat source model was used to simulate the temperature field and a thermo-elastic–plastic model to analyze residual stress in a weld joint based on ABAQUS software.Considering the uncertainty of welding simulation,the computation was calibrated by experimental data of contour measurement method.Both test and simulated results show that residual stresses on the surface and inside the weld zone are significantly different and present a narrow and large gradient feature in the weld joint.The peak tensile stress exceeds the yield strength of base materials inside weld,which are distinctly different from residual stress of the thin Ti-6Al-4V alloy plates presented in references before.     

Microstructures and Tensile Properties of Ultrafine-Grained Ni–(1–3.5) wt% SiC_(NP) Composites Prepared by a Powder Metallurgy Route

Silicon carbide nanoparticle-reinforced nickel-based composites(Ni–Si CNP),with a Si CNPcontent ranged from1 to 3.5 wt%,were prepared using mechanical alloying and spark plasma sintering.In addition,unreinforced pure nickel samples were also prepared for comparative purposes.To characterize the microstructural properties of both the unreinforced pure nickel and the Ni–Si CNPcomposites transmission electron microscopy(TEM) was used,while their mechanical behavior was investigated using the Vickers pyramid method for hardness measurements and a universal tensile testing machine for tensile tests.TEM results showed an array of dislocation lines decorated in the sintered pure nickel sample,whereas,for the Ni–Si CNPcomposites,the presence of nano-dispersed Si CNPand twinning crystals was observed.These homogeneously distributed Si CNPwere found located either within the matrix,between twins or on grain boundaries.For the Ni–Si CNPcomposites,coerced coarsening of the Si CNPassembly occurred with increasing Si CNPcontent.Furthermore,the grain sizes of the Ni–Si CNPcomposites were much finer than that of the unreinforced pure nickel,which was considered to be due to the composite ball milling process.In all cases,the Ni–Si CNPcomposites showed higher strengths and hardness values than the unreinforced pure nickel,likely due to a combination of dispersion strengthening(Orowan effects) and particle strengthening(Hall–Petch effects).For the Ni–Si CNPcomposites,the strength increased initially and then decreased as a function of Si CNPcontent,whereas their elongation percentages decreased linearly.Compared to all materials tested,the Ni–Si CNPcomposite containing 1.5% Si C was found more superior considering both their strength and plastic properties.     

Directional Growth of Tin Crystals Controlled by Combined Solute Concentration Gradient Field and Static Magnetic Field

A new method was introduced to achieve directional growth of Sn crystals. Microstructures in liquid(Pb)/liquid(Sn) diffusion couples were investigated under various static magnetic fields. Results show that the β-Sn crystals mainly reveal an irregular dendritic morphology without or with a relatively low static magnetic field(B0.3 T). When the magnetic field is increased to 0.5 T, the β-Sn dendrites close to the final stage of growth begin to show some directional character. With a further increase in the magnetic field to a higher level(0.8–5 T), the β-Sn dendrites have an enhanced directional growth character, but the dendrites show a certain deflection. As the magnetic field is increased to 12 T, the directional growth of the β-Sn dendrites in the center of the couple is severely destroyed. The mechanism of the directional growth of the β-Sn crystals and the deflection of the β-Sn crystals with the application of static magnetic field was tentatively discussed.     

电化学噪声数据处理方法概述

综述了常见的电化学噪声数据处理方法,介绍了直流趋势剔除、统计分析、快速傅立叶变换(FFT)法计算功率谱密度(PSD)以及小波变换处理电化学噪声信号的基本过程,并阐释了各种数学处理及所得参数的物理意义。