高压相立方氮化物的硬度预测

硬度是一个复杂的物理量,用第一性原理难以描述,我们基于固体硬度等于单位面积上所有键对压头的抵抗力之和的观点,从化学键理论出发定义了物质的硬度.本文利用复杂晶体的化学键理论计算了立方氮化物高压相的化学键参数,结果表明这些氮化物具有高的共价成键特性.利用硬度的化学键理论预测了立方氮化物高压相的硬度,通过与实验值的比较说明了结果的合理性.     

超硬B-C-N化合物晶体和电子结构的第一性原理研究

基于第一性原理,利用密度泛函理论(DFT)在广义梯度近似(GGA)下的从头计算平面波超软赝势方法,从超硬材料BeCN2的结构(I-42d)出发,设计了B-C-N三元化合物,计算了弹性常数、声子谱、态密度、理论维氏硬度和高压下的物性变化.结果表明:四方结构B-C-N三元化合物有B2CN、BC2N和BCN2三种不同晶胞,其中BC2N力学稳定性和动力学稳定性较好.BC2N体积模量高达338 GPa,晶体结构中存在金属键,具有很强的共价键.BC2N的维氏硬度为49.0 GPa,属于超硬材料.压缩率低于超硬材料cg-CN,杨氏模量、体积模量、剪切模量和泊松系数均随外压的增大而增大,反映出结构的刚性、抗横向、切向及纵向形变能力增强.     

四方Mo2B基本物性的第一性原理研究

采用基于密度泛函理论的第一性原理方法,对新近发现的四方Mo2B在0～40 GPa压力范围内的物性进行了研究,研究内容包括弹性、各向异性、脆性延展性、硬度、理论强度、热容、热膨胀系数等基本物理性质.研究发现在0～40 GPa压力范围内,四方Mo2B晶体均满足力学稳定性条件,并且表现出较强的各向同性.同时发现该晶体具有较高的抗压缩能力,但抗剪切能力较差,抗压和抗剪切能力会随压力增加而增长.此外还发现四方Mo2B为韧性材料,且压力越大韧性越强.计算显示它的维氏硬度为14.3 GPa,限制其作为超硬材料的应用.通过应力-应变的计算发现其不同方向的理想拉伸及剪切强度都比较低.此外,还利用准谐德拜模型研究了四方Mo2B的热膨胀系数以及定容热容等热力学性质.     

铌酸锂晶体最佳掺杂含量的理论计算

本文把一个从对电子薄膜材料研究中得到的最佳掺杂含量定量理论推广到铌酸锂晶体材料.该理论建立了电子薄膜材料的某一物理性能与晶体结构、制备方法和掺杂剂含量之间的联系,给出了一个能够拟合实验曲线的具有确定物理意义的抛物线方程.该方程的极值点确定了最佳掺杂含量与晶体结构和制备方法之间的定量关系,进而得到了一个掺杂最佳含量的表达式.系统地分析了铌酸锂晶体材料的掺杂改性的实验结果,应用掺杂最佳含量表达式定量计算了铌酸锂晶体材料的最佳掺杂含量,定量计算的结果与实验数据是比较接近的.该理论方法也适用于其他薄膜材料最佳掺杂含量的理论计算.     

晶体中的各向异性研究

晶体在生长和使用过程中均表现出其独特的各向异性。本文针对一些典型的无机材料在结晶生长和机械性能方面的各向异性,构建了组成与性质之间的关联关系,确立了从材料的组成出发定量计算和预测其物理化学性质的模型方法。结晶生长的化学键合理论揭示了材料的各向异性生长形态取决于微观层次上不同结晶方向的表面键合结构,材料硬度的电负性模型揭示了组成原子的电负性和键合方式决定了材料硬度的各向异性。     

《人工晶体学报》网上投稿平台开通了

正《人工晶体学报》创刊于1972年,是由中材人工晶体研究有限公司主办,是我国专门刊登人工晶体材料这一高新技术研究领域成果的学术性刊物。《人工晶体学报》以论文和简报形式报道我国在晶体材料:半导体材料、光电材料、压电晶体材料、纳米材料、薄膜材料、太阳能电池材料、超硬材料和高技术陶瓷等在理论研究、生长技术、性能、品质鉴定、原料     

《人工晶体学报》网上投稿平台开通了

正《人工晶体学报》创刊于1972年,是由中材人工晶体研究有限公司主办,是我国专门刊登人工晶体材料这一高新技术研究领域成果的学术性刊物。《人工晶体学报》以论文和简报形式报道我国在晶体材料:半导体材料、光电材料、压电晶体材料、纳米材料、薄膜材料、太阳能电池材料、超硬材料和高技术陶瓷等在理论研究、生长技术、性能、品质鉴定、原料     

飞向学术和技术的天域 展示科技和硕果的平台

正本刊已开通在线投稿系统:http://rgjt.cbpt.cnki.net《人工晶体学报》(中文核心期刊、中国科学引文数据库核心版cscd),是由中材人工晶体研究院有限公司主办,《人工晶体学报》编辑委员会编辑出版的我国专门刊登人工晶体材料这一高新技术研究领域成果的学术性刊物。《人工晶体学报》以论文、综述和简报形式报道我国在晶体材料:半导体材料、光电子材料、压电晶体材料、纳米材料、薄膜材料、太阳能电池材料、超硬材料和高技术陶瓷等在理论研究、生长技术、性能、品质鉴定、原     

《人工晶体学报》网上投稿平台开通了

正《人工晶体学报》创刊于1972年,是由中材人工晶体研究有限公司主办,是我国专门刊登人工晶体材料这一高新技术研究领域成果的学术性刊物。《人工晶体学报》以论文和简报形式报道我国在晶体材料:半导体材料、光电材料、压电晶体材料、纳米材料、薄膜材料、太阳能电池材料、超硬材料和高技术陶瓷等在理论研究、生长技术、性能、品质鉴定、原料制备以     

《人工晶体学报》网上投稿平台开通了

<正>《人工晶体学报》创刊于1972年,是由中材人工晶体研究有限公司主办,是我国专门刊登人工晶体材料这一高新技术研究领域成果的学术性刊物。《人工晶体学报》以论文和简报形式报道我国在晶体材料:半导体材料、光电材料、压电晶体材料、纳米材料、薄膜材料、太阳能电池材料、超硬材料和高技术陶瓷等在理论研究、生长技术、性能、品质鉴定、原料     

Modelling of mechanism of agglomeration of KCl crystallization

The article presents an analysis into agglomeration during KCl vacuum crystallization. The theoretical and experimental investigations into the mechanism of agglomeration during mass crystallization result in an extension of the growth phenomena within the known model equations. The basis for this is essentially constituted by the collision model concepts of the theory of floculation in disperse systems. The parameters derived from the microprocess analysis (energy dissipation, content of solids, growth rate of individual grains) lead to model equations which are confirmed by laboratory and test trials.     

Relationship of Morphological Types of Dynamic Forms of Crystals

Crystallography Reports - The relationship of morphological spectra (sets of data on the morphological types of real polyhedral crystals and their probabilities under current physicochemical...     

Velocities of Disappearance and Lifetime of Faces of Growing Crystals

The formulae for absolute R_disap and relative R velocities of disappearance and lifetime τ of faces of growing crystals have been derived for stationary growth. It was shown that the quantities are determined by the relative growth velocity R_A/R_critA of the vanishing face A with respect to the critical growth velocity R_critA and by the geometry of a crystal expressed by the trigonometric functions of interfacial angles β and γ formed between face A and the adjacent faces. R increases and τ decreases with the increase in R_A/R_critA to certain limiting values. The calculations have been verified and illustrated by the experimental results for triclinic potassium bichromate (KBC) crystals. Results enable ones to predict values of velocities of disappearance and lifetimes of undesirable, supplementary faces of any real crystal.     

Development of Pauling's concepts of geometric characteristics of atoms

The evolution of the geometric characteristics introduced by Pauling and their dependence on the specific features of the structure and chemical bonds have been considered. The values of the covalent and van der Waals radii are given as well as their relationships and mutual transitions.     

A review of measurement of thermophysical properties of silicon melt

Measurements of thermophysical properties of Si melt and supplementary study of X-ray scattering/diffraction by the authors' group were reviewed. The values obtained differed variously from those of literature. Density was 2–3% larger, surface tension 20–30% smaller, viscosity up to 40% larger, electrical conductivity 8% smaller, spectral emissivity more or less in good agreement with literature values, and thermal diffusivity a few percent larger. An anomalous density jump was found near the melting point. Surface tension and viscosity also showed anomaly. A strange time-dependent change of density was observed over 3 h after melting. X-ray analyses suggested a slight change in local atom ordering, but showed no sign of cluster formation. An addition of 0.1 at% gallium caused the density jump to disappear, while that of boron caused no change. An EXAFS study of the former melt indicated a strong interaction between Ga and Si atoms as if molecules of GaSi₃ existed. The implications of the measured properties are a possibility of soft-turbulence in an Si melt in a relatively large crucible, a more complicated manner of intake of oxygen depleted molten Si from the free surface region to underneath the growing crystal, and a relaxation of the melt after melting arising from trapped gas species.     

Dependence of the parameters of equations of viscous flow on chemical composition of silicate melts

The temperature dependence of viscosity of silicate melts is discussed in the framework of the Avramov–Milchev (AM) equation. The composition is described by means of two parameters: the molar fraction, x, and the “lubricant fraction”, l. The molar fraction is the sum of the molar parts x_i of all oxides dissolved in SiO₂, the molar fraction of the latter being 1 ? x. It is shown that, with sufficient precision, two of the parameters of the AM equation can be presented as unique functions of the molar fraction. On the other hand, x is not sufficient to determine properly the reference temperature T_r , at which viscosity is η_r = 10¹³ [dPa.s]. Therefore, additional parameter, “lubricant fraction” l, is introduced. For each of the components, l_i is a product of molar part x_i and a specific dimensionless coefficient 0 ≤ k_i ≤ 1 accounting for the specific contribution of this component to the increased mobility of the system. It is demonstrated that, for l > 0, the reference temperature is related to the “lubricant fraction” l through the reference temperature T_r,SiO2 of pure SiO₂.     

Comparative analysis of two methods of calculation of the orientation of domain walls in ferroelastics

Two types of domain-wall equations are analyzed: the equations derived by the Sapriel method and the equations obtained by interface matching of the thermal-expansion tensor. It is shown that, for W-type domain walls, these methods yield the same equations. For W′-type domain walls, the equations obtained by different methods coincide for proper ferroelastics and differ for improper ferroelastics.     

Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds—four organic salts (with one or two spherical anions) and one solvate—are represented.