评价金刚石刀具各向异性的周期键链模型

金刚石刀具机械研磨时会表现出很强的各向异性,因此寻找合适的模型来定量地描述该各向异性成为亟待解决的问题.通过深入分析金刚石刀具机械研磨的材料去除机理,使用周期键链(PBC)理论建立了定量描述金刚石刀具机械研磨各向异性的PBC模型.然后使用该模型对金刚石晶体的典型单形进行了晶面及其"好磨"和"难磨"方向的判定.在圆弧刃金刚石刀具研磨机上对{100}和{110}晶面进行了研磨实验,{110}晶面沿<100>方向研磨时最大塑性沟槽深度为19.8 nm,<110>方向为5.1 nm;{100}晶面<100>方向为9.8 nm,<110>方向为3.5 nm,与PBC模型的结论完全一致.最后,根据该模型和金刚石刀具使用中的磨损情况得到了优选的刀具晶面组合:前刀面和后刀面均选用{110}晶面.该PBC模型将为金刚石刀具的机械研磨提供有力的技术支持.     

不同表面结构PdH0.43纳米晶的制备及其甲酸电氧化性能（英文）

制备具有确定形貌和表面结构的纳米晶为研究其构效关系提供了有效途径,且有利于设计开发具有优异催化性能的纳米催化剂.本研究发展了一种制备不同形貌PdH0.43纳米晶的简易方法,其形貌分别为立方体、八面体和菱形十二面体,对应的裸露晶面分别为{100},{111}和{110}晶面.不同形貌PdH0.43纳米晶都非常稳定.其与商业Pd黑和三种纯Pd纳米晶相比,在甲酸电催化氧化反应中显示出更高的催化活性和极低的氧化过电位.立方体PdH0.43纳米晶的催化活性分别高于商业Pd黑的5倍和立方体Pd纳米晶的2倍.不同表面结构PdH0.43纳米晶的催化活性依次为PdH0.43{100}>PdH0.43{111}>PdH0.43{110}.     

对高温超导Ag基带再结晶织构的研究

通过对变形量为94.8%的Ag带在110℃不同时间下再结晶退火,并对其ODF和△ODF分析发现,Ag的再结晶是一个定向形核和长大的过程,再结晶时晶面基本保持不变,在晶面内晶向发生转动,分析可知在{023}面内{023}<301>取向首先转变为{023}<123>取向然后再转变成{023}<110>取向,在{110}面内,高斯、黄铜取向及{110}<311>取向不断减弱转变为{110}<110>取向,所以控制冷轧取向集中在{110}面上,可以获得取向更为集中的{110}<110>取向.     

铝硅合金中共晶硅的变质机理:杂质诱发共生成对孪晶

为探讨铝硅合金中共晶硅的变质机理,根据杂质诱发共生成对孪晶的理论,对共晶硅的变质机理进行了分析.结果表明:杂质原子诱发的共生成对孪晶之一使得共晶硅在平行于{111}晶面的方向以TPRE的机制生长,而共生成对孪晶中的另一处与原{111}晶面夹角为109.5°的孪晶,则使得共晶硅垂直于{111}晶面方向的生长也按照TPRE机制进行;共生成对孪晶大大加快了共晶硅垂直于{111}晶面方向的生长,并大大降低{111}晶面厚度方向的生长速度与平行于{111}晶面的生长速度的差异,从根本上改变了共晶硅生长时的各向异性特点,使得共晶硅以各向同性方式生长,最终长成纤维状.     

LiNbO_3晶体的力学参数与晶面取向间的关系

本实验采用 LiNbO_3 单晶,取四种不同晶面指向的样品进行了力学参数,如断裂强度σ_f、断裂功γ_f、断裂韧性 K_(Ic)和弹性模量 E 的测量。在三点弯曲试验条件下,对 LiNbO_3 单晶不同取向时的声发射特征也作了研究。实验发现,σ_f、γ_f 和 E 与晶面间距、晶面上的离子排列关系较为明显,声发射信号随单晶的取向不同而变化,这是其各向异性结构所致。     

SiC_P/Al复合材料晶面衍射弹性常数的两相模型计算

通过分析外载荷作用下,SiCP/Al复合材料中Al基体相和SiC相的相互作用关系,运用自洽方法和Eshelby夹杂理论,建立了一套预测SiCP/Al复合材料"晶面衍射弹性常数"的两相模型。运用该模型计算SiC相和Al相若干晶面的"晶面衍射弹性常数",并与实验测量值进行比对。结果显示,SiC相的{101}及{116}晶面和Al相的{222}晶面的模型计算值均与实验值高度吻合,偏差小于6%。其他晶面的弹性常数值与实验值的偏差均在15%之内。说明该理论模型具有较好的预测性,可靠性较高。通过这一理论预测模型来计算复合材料的"晶面衍射弹性常数"既能避免实验测量的繁琐,减少人力和物力资源浪费,又能得到难以通过实验测量获得的"晶面衍射弹性模量"。     

Ni75Al7.5V17.5合金时效沉淀D022相的孪生相场模拟

为揭示合金固态相变初期新相形成机制,尤其是D022相变孪晶形成机制,利用三元微观相场模型对Ni75Al7.5V17.5合金于1 273 K下等温时效沉淀过程的前3个阶段进行了模拟.计算结果表明,L12结构的Ni3Al有序相首先沿惯析面(100)从母相中共格形核,而后D022结构的Ni3V有序相在先析出的L12相和母相的相界形核.由于{100}的反相畴界上形成较大的共格失配,导致能量较高且不稳定,反相畴界在两相生长中遭到破坏,而晶面{110}的界面能比{100}的反相畴界能低,生长过程中D022的3种变体互相正交排列形成阶梯状结构的{110}孪晶面.     

初始凝固组织对Cr17表面皱折的影响机制

研究了Cr17铁素体不锈钢的初始凝同组织对与皱折特性相关的晶粒簇演变的影响和对冷轧退火板铍折的影响机制.结果表明:1.柱状晶和等轴晶铸坯在轧制和退火过程中其晶粒簇演变是不同的;2.等轴晶铸坯的冷轧退火试样比柱状晶铸坯的冷轧退火试样具有更少的{001}<110>晶粒簇和更多的{111}<112>晶粒簇;3.两种铸坯冷轧退火试佯皱折特性的差异归因于两者的{001}<110>、{111}<112>晶粒簇数量和分布的不同,而与{001}<010>、{111}<110>、{112}<110>晶粒簇无关.     

激光快速重熔对铸造共晶铝合金组织及性能的影响

本文对含稀土铸造共晶铝合金(ZL108)激光重熔组织进行了变时及变温时效处理,与固溶加时效样品相比,激光重熔组织的显微硬度峰值,在HV—H曲线上后移两小时,在HV—T曲线上后移20℃。激光重熔组织比固溶加时效组织具有较好的耐磨性。该两种工艺样品的磨损量随时效时间及时效温度的变化规律与显微硬度随时效时间及时效温度的变化规律完全一致。激光重熔组织细且耐时效,铝枝晶沿 <100> 晶向生长,θ′相沿{100}晶面析出,该θ′相可使显微硬度和耐磨性得到提高。     

择优蚀坑表征立方晶系冷轧电工硅钢取向性

为确定电工硅钢的晶粒取向性,应用蚀坑技术研究了冷轧无取向硅钢、取向硅钢因择优腐蚀所形成的蚀坑与晶粒取向的关系,分析了{100}面系蚀坑形貌的演变过程,从晶体学角度建立了蚀坑形貌与晶面指数的对应关系.结果发现:无取向硅钢形成不同形貌的蚀坑,其晶面指数为(001)、(011)和(111),或是由它们演变形成的其他晶面指数;取向硅钢形成的蚀坑为同一类型,晶面指数为(011)或由其演变形成的其他晶面指数;晶界也会形成蚀坑,其形貌与相邻晶粒间的取向差有关,取向差大,形成{100}、{110}和{111}面系的蚀坑,取向差小,形成{110}面系的蚀坑.取向硅钢的蚀坑分布具有连续性,晶界的存在并不改变蚀坑的基本特征;取向硅钢蚀坑的底棱相互平行,相差不超过5°,底棱延伸方向与硅钢的轧制方向即[001]方向一致,偏离角度不超过5°.     

The influence of substrate characteristics on the contact angles between liquid gallium and gallium arsenide crystals

Parameters influencing the interfacial interaction between liquid gallium and single crystalline gallium arsenide were investigated under vacuum by means of the sessile-drop technique over the temperature range ∼ 30 to 200° C. In addition to their dependence on the anisotropy of the {111} planes, contact angles in the Ga(I)/GaAs(s) system were found to be sensitive to the degree of misorientation and the direction of tilt of these planes. Furthermore, contact angles were found to be dependent on the size of the liquid drop and on the surface roughness of the substrate. In agreement with theoretical expectations the measured angles increased with increasing roughness of the GaAs surfaceS. However, these angles were found to be unaffected by the presence of N₂, Ar, and He atmospheres, and by the nature and concentration of charge carriers in the substrate.     

Ab initio prediction of new 3D-like phases ThCuSiAs, ThCuGeAs and their structural, mechanical, and electronic properties

New 1111-like quaternary tetragonal Th-based phases: silicide arsenide ThCuSiAs and germanide arsenide ThCuGeAs are proposed in this article. The stabilities of these materials are verified, and the value of their structural, elastic (elastic constants, bulk, shear, and Young’s moduli, compressibility, Pugh’s indicator, Poisson’s ratio, indexes of elastic anisotropy), electronic (densities of electronic states, electronic heat capacity, molar Pauli paramagnetic susceptibility, and the so-called metallicity indexes), and some other properties (Vickers hardness and melting temperatures) are predicted from the first principles calculations. The proposed phases are the first Th-based oxygen-free 1111-like materials, and their syntheses seem very attractive to expand the rather rare group of non-conventional quasi-three-dimensional 1111-like materials.     

Induced in-plane magnetic anisotropy in YIG films

We have studied the symmetry properties of the in-plane induced magnetic anisotropy in {100} and {110} disks of single crystal YIG epitaxially grown on gadolinium gallium garnet (GGG) substrates. The ferromagnetic resonance (FMR) technique was used to determine the values of the cubic and induced magnetic anisotropies. The induced anisotropy is interpreted in terms of a magnetostrictive magnetic potential energy. We find that the effective field induced in the plane of the film is isotropic for {100} disks but for {110} disks the induced anisotropy is uniaxial within the plane.     

新型超硬材料z-BC2N的弹性、硬度与热导率研究

采用第一性原理计算研究了超硬材料z-BC₂N的弹性各向异性性质、应力-应变关系、硬度及最小热导率性质。计算得到的晶体力学行为判据B/G为0.87, 泊松比为0.084, 普适弹性各向异性指数为0.09992。[100]晶向上最大拉伸强度达到180 GPa, 应变方向上最大剪切强度达到160 GPa, 维氏硬度值为77.07 GPa。基于Cahill模型得到的最小热导率为6.811 W/(m·K)。结果表明: z-BC₂N是脆性材料且力学稳定性良好, 有非常高的拉伸强度、剪切强度, 体弹模量为各向同性, 杨氏模量各向异性程度不大。z-BC₂N的最小热导率低于金刚石的最小热导率。     

A first-principles study on the structural, elastic, electronic, and optical properties of CdRh2O4

The structural, elastic, electronic, and optical properties of CdRh₂O₄ with cubic $ (Fd\overline{ 3} m) $ and orthorhombic (Pnma) structures have been investigated using a pseudopotential plane wave (PP-PW) method within the local density approximation (LDA). The calculated lattice parameters agree reasonably with the experimental values. The single-crystal elastic stiffness constants C _ij s of the cubic and orthorhombic phases are investigated using the stress–strain method. In addition, the polycrystalline elastic properties including bulk modulus, shear modulus, Young’s modulus, bulk modulus–shear modulus ratio, Poisson’s ratio, and elastic anisotropy ratio are determined based on Voigt–Reuss–Hill approach. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties compared to standard LDA approach. On the other hand, the dielectric function, refraction index, reflectivity, conductivity function, and energy-loss spectra were obtained and analyzed on the basis of electronic band structures and density of states.     

Fracture of Gd2 (MoO4)3 single crystals

Fracture behaviour of Gd2 (MoO4)3 single crystal, which is improper ferroelectric–ferroelastic, has been examined by means of point loading. There are three fracture planes in gadolinium molybdat (GMO): ;100} – main cleavage plane, {210} and {110} – secondary cleavage ones. It is shown that cracks have a tendency to transit from secondary planes up to cubic plane and vice versa. This would be considered as the main cause of river pattern appearance on fracture surfaces of samples. Mechanical twinning and crack growth are independent channels for relaxation of elastic energy in GMO, which do not connected between themselves, so excluding of twinning leads to increase of crack length.     

{7 6 6} Oriented V-groove surfaces on Br2–CH3OH etched (1 0 0) GaAs wafers

Etched V-grooves on (1 0 0) gallium arsenide crystal surfaces produced using various compositions of bromine-in-methanol etchant are bounded by sidewall surfaces, presumably of Ga atoms, aligned along the original {7 6 6} position of the bulk crystal as determined by optical and electron microscope observations. The measurements are tentatively explained by rotational surface reconstruction of Ga-deficient, rehybridized {1 1 1} planes. This revised version was published online in July 2006 with corrections to the Cover Date.     

甲烷浓度对CVD金刚石薄膜晶体学生长过程的影响

采用X射线衍射技术、电子背散射衍射技术和扫描电镜分别观察了不同甲烷浓度条件下沉积的CVD自支撑金刚石薄膜的宏观织构、微区晶界分布和表面形貌.研究了金刚石晶体{100}面和{111}面生长的晶体学过程.研究表明,{100}面通过吸附活性基团CH^2- 2,而{111}面通过交替吸附活性基团CH^-3和CH^-3后脱氢堆积碳原子.低甲烷浓度时,{111}面表面能低于{100}面,使{111}面生长略快于{100}面.甲烷浓度升高,动力学作用增强使{100}面生长明显快于{111}面,使金刚石薄膜产生{100}纤维织构;同时显露的{100}面平行于薄膜表面,竞争生长使位于晶体侧面的{111}面由于相互覆盖而减小,形成了不同于单晶体自由生长的薄膜表面形貌组织.     

FP-LAPW Calculation of Elastic, Thermal Properties and Chemical Bonding of Heavy REN (RE = Tb–Lu)

The full-potential linearised augmented plane wave (FP-LAPW) method has been used to study the elastic, thermal and bonding properties of heavy rare earth nitrides REN (RE = Tb–Lu). In the present work, band structure and density of states of TbN–LuN are studied. We have calculated the Young’s modulus E, shear modulus G, bulk modulus B, Poisson’s ratio υ, shear anisotropy factor A, and Lame’s coefficients μ & λ for all these compounds. Thermal property such as Debye temperature and average sound velocity have been estimated for all these compounds and their relation to elastic properties is discussed. To understand the bonding nature of these compounds, the electronic charge density has been calculated for all these compounds and the relation of this bonding with the mechanical properties has been studied. From the calculated ratio of bulk to shear modulus B/G, these compounds are found to be brittle in nature. The value of Poisson’s ratio suggests that these compounds are ionic and this is in agreement with the charge density plots which show the ionic bonding nature of these compounds. The G values show that these compounds are easier to shear on the plane [110] rather than on plane [100] for all the compounds except YbN.     

Orientation dependence of elastic constants and electronic properties of rhenium nitrides first-principle calculations

The orientation dependence of the Young’s and shear moduli for Re₂N and Re₃N was examined in basal planes, pyramidal planes, and prismatic planes, and was strongly orientation-dependent on the prismatic and pyramidal planes. The elastic constants of the rhenium nitrides are characterized by the large values of the Young moduli and the large ratios of the shear modulus to bulk modulus, which is a signature of brittle materials. Elastic anisotropy, the nature of chemical bonding, and the electronic charge transfer between constituent atoms have also been explored to assess the origins of high elastic stiffness of these compounds. Their properties can be explained from the strength of bonding in rhenium nitrides ranked in the ascending order as: Re–Re (metallic), Re–N (ionic), and N–N (covalent).