Thermal expansion of the Sn2P2(Se0.28S0.72)6 solid solutions

In the present work, we have experimentally studied and analysed the dilatometric properties of Sn₂P₂(Se_0.28S_0.72)₆ crystals during ferroelectric phase transition. A complete matrix of thermal expansion tensors as well as the characteristic surface of the thermal expansion tensor has been obtained. The critical exponent for the volume thermal expansion coefficient in Sn₂P₂(Se_0.28S_0.72)₆ crystals has been determined to be equal to 0.50 ± 0.06, which is peculiar to tricritical behaviour. Non-agreement in the values of the critical exponents evaluated from the temperature dependencies of relative elongation (0.17 ± 0.01) and volume thermal expansion coefficient (0.50 ± 0.06) is shown to be due to the possible temperature rotation of the spontaneous polarisation vector.     

Critical behaviour of Sn2P2S6 and Sn2P2(Se0.28S0.72)6 crystals under high hydrostatic pressures

Basing on the temperature dependences of optical birefringence for Sn₂P₂S₆ and Sn₂P₂(Se_0.28S_0.72)₆ crystals subjected to hydrostatic pressures, we prove unambiguously that Sn₂P₂S₆ reveals a tricritical point on its (p, T)-phase diagram with the coordinates (p, T) = (4.3 kbar, 259 K), so that the second-order phase transition transforms into the first-order one whenever the pressure increases above 4.3 kbar. We also find that increasing hydrostatic pressure applied to Sn₂P₂(Se_0.28S_0.72)₆ leads to the change in the phase transition character from tricritical to first order. Further increase in the pressure up to ~2.5 kbar imposes splitting of the first-order paraelectric-to-ferroelectric phase transition into two phase transitions, a second-order paraelectric-to-incommensurate one and a first-order incommensurate-to-ferroelectric transition.     

On the tricritical point on the (p,T)-phase diagram of Sn2P2S6 crystals

Using studies of the temperature dependence of the acoustic wave velocity at high hydrostatic pressures, a tricritical point where second-order phase transitions change to first-order ones was experimentally revealed on the pressure–temperature phase diagram of Sn₂P₂S₆ crystals. The behavior of the acoustic wave velocity is explained in the framework of mean-field theory.     

About the existence of a Lifshitz point on the phase diagram of Sn2P2(Se x S1– x )6 solid solutions: acoustic and optical studies

On the basis of combined studies of the acoustic and optical properties of Sn₂P₂(Se _x S_{1– x} )₆ solid solutions with x?=?0 and 0.28 it is shown that two special points exist on the x,T-phase diagram of these ferroelectric crystals, a tricritical point and a triple one. With increasing Se concentration, the phase transition changes its character at x?≈?0.28 from second-order to first-order. The phase transition becomes split at x?≈?0.4, with the appearance of an intermediate incommensurate phase.     

Density-functional theory study of the effect of pressure on the elastic properties of CaB6

Under high pressure, the long believed single-phase material CaB6 was latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB6 are obtained. The calculated bulk, shear, and Young's moduli of the recently synthesized high pressure phase tI56-CaB6 are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB6 has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB6 is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB6 is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.     

LiGaX2(X=S,Se, Te)的电子结构,光学和弹性性质的第一性原理计算

采用基于第一性原理的密度泛函理论赝势平面波方法,对LiGaX₂(X=S, Se, Te)的能带结构、态密度、光学以及弹性性质进行了理论计算. 能带结构计算表明LiGaS₂ 的禁带宽度为4.146 eV, LiGaSe₂ 的禁带宽度为3.301 eV, LiGaTe₂ 的禁带宽度为2.306 eV; 其价带主要由Ga-4p 层电子和X- np 层电子的能态密度决定; 同时也对LiGaX< 关键词： 电子结构 光学性质 弹性性质 LGX     

混凝土中的声发射波速特性及其在源定位中的应用

利用声发射技术监测受载混凝土裂缝发展特征的首要任务是对声发射源的准确定位.为了解混凝土中声发射波速特性,提高声发射源定位精度,该文开展了一系列室内试验,构建了考虑衰减现象的声发射波速修正模型,优化建立了基于修正波速的区域穷举定位法.结果表明:水灰比越小,基准波速越大,波速随距离的衰减越大.骨料粒径越大,基准波速越大,波...     

石墨烯力常数和弹性波波速随温度变化规律研究

在哈里森键联轨道法框架下,考虑到原子的短程相互作用和原子的非简谐振动,建立石墨烯弹性模型并求出原子振动的简谐系数和非简谐系数。在此基础上,确定了石墨烯的力常数和弹性波波速随温度和形变势参量的变化关系式,探讨了原子非简谐振动对它们的影响。结果表明：（1）石墨烯的力常数和弹性波波速均随温度升高而非线性减小,但有不同的变化特征：在C11、C12、C44这三个力常数中,以C12随温度的变化最大,以C44的变化最小;纵波波速随温度的变化要大于横波;（2）石墨烯的三个力常数随形变势参量的变化有不同的特征：C11随η和γ的增大而增大、而C12则随η的增大而减小,随γ的增大而增大;C44随η的增大而增大,而几乎不随γ而变;（3）若不考虑原子振动的非简谐项,则石墨烯的力常数和弹性波波速均为常数。考虑到非简谐项后,不仅它们均随温度的升高而减小,而且,非简谐情况的力常数Cij和弹性波波速vi与简谐近似的值Cij0、vi0的差|Cij－Cij0|、|vi－vi0|均随温度的升高而增大,即温度愈高,非简谐效应愈显著。     

石墨烯力常数和弹性波波速随温度变化规律研究

在哈里森键联轨道法框架下,考虑到原子的短程相互作用和原子的非简谐振动,建立石墨烯弹性模型并求出原子振动的简谐系数和非简谐系数。在此基础上,确定了石墨烯的力常数和弹性波波速随温度和形变势参量的变化关系式,探讨了原子非简谐振动对它们的影响。结果表明：（1）石墨烯的力常数和弹性波波速均随温度升高而非线性减小,但有不同的变化特征：在C11、C12、C44这三个力常数中,以C12随温度的变化最大,以C44的变化最小;纵波波速随温度的变化要大于横波;（2）石墨烯的三个力常数随形变势参量的变化有不同的特征：C11随η和γ的增大而增大、而C12则随η的增大而减小,随γ的增大而增大;C44随η的增大而增大,而几乎不随γ而变;（3）若不考虑原子振动的非简谐项,则石墨烯的力常数和弹性波波速均为常数。考虑到非简谐项后,不仅它们均随温度的升高而减小,而且,非简谐情况的力常数Cij和弹性波波速vi与简谐近似的值Cij0、vi0的差|Cij－Cij0|、|vi－vi0|均随温度的升高而增大,即温度愈高,非简谐效应愈显著。     

(PbBa)(Zr,Sn,Ti)O_3反铁电/弛豫型铁电相界陶瓷的相变与介电、热释电性质

通过对(Pb087Ba01La002)(Zr06TixSn04-x)O3(004≤x≤020)固溶体的介电和偏压热释电性质的研究发现,当Ti含量004≤x≤007时,材料是反铁电四方相,而当009≤x≤020时,材料向弛豫型铁电体转化.在温度Ti含量相图中,x=009附近形成了反铁电铁电顺电三相共存点(Ttr).该点的相变温度最底;对于004≤x≤007的反铁电四方相,低温下呈现介电弛豫特征,并可被外电场诱导为亚稳铁电态,温度升高时,亚稳铁电→反铁电相变,反铁电→顺电相变引起两个热释电流峰,偏置电场下峰位和峰强均发生移动,在温度电场相图中也形成了铁电反铁电顺电三相点.从复杂化合物纳米相分离的观点和晶格动力学出发,讨论了相变与电学性能随Ti含量(x)和外电场(E)变化的物理机理. 关键词： 反铁电/弛豫型铁电相界 介电性能 偏压热释电性质 铁电-反铁电-顺电三相点     

石墨烯力常数和弹性波波速随温度变化规律研究

在哈里森键联轨道法框架下,考虑到原子的短程相互作用和原子的非简谐振动,建立石墨烯弹性模型并求出原子振动的简谐系数和非简谐系数.在此基础上,确定了石墨烯的力常数随温度和形变势参量的变化关系式,以及弹性波波速随温度和形变势参量的变化关系式,并探讨了原子非简谐振动对它们的影响.结果表明:(1)石墨烯的力常数和弹性波波速均随温度升高而非线性减小,但有不同的变化特征:在C_(11)、C_(12)、C_(44)这三个力常数中,以C_(12)随温度的变化最大,以C_(44)的变化最小;纵波波速随温度的变化要大于横波;(2)石墨烯的三个力常数随形变势参量的变化有不同的特征:C_(11)随η和γ的增大而增大、而C_(12)则随η的增大而减小,随γ的增大而增大;C_(44)随η的增大而增大,而几乎不随γ而变;(3)若不考虑原子振动的非简谐项,则石墨烯的力常数和弹性波波速均为常数.考虑到非简谐项后,不仅它们均随温度的升高而减小,而且,非简谐情况的力常数C_(ij)和弹性波波速v_i与简谐近似的值C_(ij)~0、v_i~0的差|C_(ij)-C_(ij)~0|、|v_i-v_i~0|均随温度的升高而增大,即温度愈高,非简谐效应愈显著.     

A first-principle study of the structural and lattice dynamical properties of CaX (X=S,Se, and Te)

We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.     

对声波和弹性波传播模拟的Hamilton系统方法

建立了离散化网格上的准粒子体系，引入此体系的Hamilton系统描述，用来模拟声波和弹性波的传播.介绍了准粒子间相互作用的九点模型并给出互作用系数.证明了Hamilton系统方法 和声波、弹性波方程的关系，并给出两个方法中所使用物理量的关系.使用辛算法对给定的 介质模型进行数值模拟. 关键词： Hamilton系统方法 九点互作用模型 声波方程 弹性波方程 辛算法     

Cr1-xNbxSi2固溶体弹性性质、电子结构和光学性质的理论研究

采用基于密度泛函理论(DFT)的第一性原理计算,对Nb掺杂CrSi2的晶格结构、弹性性质,电子结构和光学性质进行了系统的研究. 研究结果表明：随着Nb掺杂浓度增加,弹性常数、体变模量、剪切模量、杨氏模量均减小,而且能带间隙也逐渐减小,表现为p型掺杂特点. 基于电子结构计算结果以及已知的实验结果, 讨论了Nb掺杂CrSi2后对其复介电函数、折射率、消光系数、反射率和吸收谱等光学性质的影响.     

Influence of isomorphous substitution and external hydrostatic pressure on the fundamental light-absorption edge in Sn(Pb)2P2S(Se)6 crystals

The influence of isomorphous substitution and high hydrostatic pressure on the behavior of the fundamental absorption edge (AE) inSn(Pb) ₂ P ₂ S(Se) ₆ ferroelectric crystals is studied. It is shown that the AE in these crystals is caused by an electron-phonon interaction, and oscillation frequencies of interacting phonons correspond to oscillations of the[P ₂ S(Se) ₆]⁴⁻ anion sublattice. Baric and concentration changes of the Uhrbach rule parameters are analyzed. Uzhgorod State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 23–28, September, 1999.     

High-frame-rate joint Fourier-transform correlator based on Sn(2)P(2)S(6) crystal

We present a joint Fourier-transform correlator working at a 10-kHz repetition rate. It is based on a photorefractive Sn(2)P(2)S(6) crystal operated in the pulsed direct band-to-band photoexcitation regime at a wavelength of 532 nm and a pulse length of 50 ns. The intersection of two plane waves with a total pulse fluence of 100muJ/cm(2) results in a buildup of thin dynamic holograms to a typical diffraction efficiency of 10(-4) in a time of ~1mus and decay again in less than 10mus . The correlator was tested by a fast image sequence generated by the pulsed readout of a holographic memory system. Successful correlation at a rate of 10 kHz has already been achieved for a pulse energy of only 200 nJ in the template images.     

Electronic properties of Pb(ZrTi)O3 solid solutions

The theoretical backgrounds and some experimental data on the electronic properties of polycrystalline Pb(Zr, Ti)O₃ solid solutions are summarized. These substances occur in the perovskite structure, and so their electronic band structure is presumed to be analogous to other perovskite compounds. Their forbidden gap energy has been determined to be about 3.30–3.56 eV on the basis of optical, photoacoustical, and photoelectrical measurements. Many local levels and traps exist in the forbidden gap because of the polycrystalline character and heterovalent doping. Their actual configurations and states strongly influence the optical, photoelectrical, piezoelectrical, and other physical properties of Pb(Zr, Ti)O₃ solid solutions.     

Splitting of the phase transition in ferroelectric solid solutions Sn2P2(SexS1−x)6 at high pressures

The influence of the temperature and hydrostatic pressure on the forbidden band width and dielectric permittivity of the ferroelectric solid solutions Sn₂P₂(Se_xS_1–x)₆ (x=0.04, 0.20, 0.30) is investigated. A change in the species and splitting of ferroelectric phase transition lines are detected for p = 0.140 and 0.026 GPa, respectively, for the solid solutions Sn₂P₂(Se_0.04S_0.96)₆ and Sn₂P₂(Se_0.20S_{0.80 6}, which is due to the existence of a Lifshits critical point separating the transitions into codimensional and noncodimensional phases on the p, T diagram. Shift coefficients with the pressure of the phase transition temperature are found for the solid solutions investigated.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 28–32, February, 1988.     

Thermal expansion of Sn2P2S6 crystals

We present the results for thermal expansion coefficients of Sn₂P₂S₆ crystals determined both in the crystallographic system and the system based on eigenvectors of thermal expansion tensor. Peculiarities of temperature evolution of the indicative surface of thermal expansion tensor for Sn₂P₂S₆ are discussed, including the region of their ferroelectric phase transition.