量子波动对CaTiO_3介电行为的影响

Barrett公式能较好的描述先兆性铁电体及其固溶体的介电常数随温度的变化特点.但在定量的描述上,对于CaTiO3其介电常数不能在整个温度范围内都与实验数据很好的相符,而且得到的居里温度是一个很大的负数.利用改进的Barrett公式,当CaTiO3晶体的零点振动能按照某一个规律由低温时一个较小值变化到较高温度时一个较大值时,上述问题可以得到圆满地解决.由此得到CaTiO3的零点振动是随温度变化的.     

Mg2Si的电子结构和热电输运性质的理论研究

利用全势线性缀加平面波法,对Mg₂Si的几何结构和电子结构进行了计算,得到了稳定的晶格参数以及能带和电子态密度.能带结构表明,Mg₂Si为间接带隙半导体,禁带宽度为020 eV.在此基础上利用玻尔兹曼输运理论和刚性带近似计算了材料的电导率、Seebeck系数和功率因子.结果表明,在温度为700 K时p型和n型掺杂的Mg₂Si功率因子达到最大时的最佳载流子浓度分别为7749×10¹⁹ cm^-3和 关键词： 2Si')" href="#">Mg₂Si 全势线性缀加平面波法 热电输运性质     

Potts-Ising model for simulation of polarization switching in polycrystalline ferroelectrics

This paper proposes a scheme based on the Potts and Ising models for simulating polarization switching of polycrystalline ferroelectrics using the Monte Carlo method. The polycrystalline texture with different average grain size is produced from the Potts model. Then Ising model is implemented in the polycrystalline texture to produce the domain pattern and hysteresis loop. The domain patterns and hysteresis loops have been obtained for polycrystalline texture with different average grain size. From the results of domain pattern evolution process under an applied electric field using this scheme, an extended domain, which covers more than one grain with polarization aligned roughly in the same direction, has been observed during the polarization reversal. This scheme can well reproduce the basic properties of polycrystalline ferroelectrics and is a valuable tool for exploring the physical properties of polycrystalline ferroelectrics.     

First principle study on the elastic and thermodynamic properties of TiB2 crystal under high temperature

This paper predicts the elastic and thermodynamic characteristics of TiB2 crystal through the method of density functional theory within the generalized gradient approximation(GGA).The five independent elastic constants(Cij),the bulk modulus(B0),the dependence of bulk modulus(B0) on temperature T and pressure P and the coefficient of thermal expansion(αL) at various temperatures have been evaluated and discussed.According to calculation,the bulk modulus will increase with increasing pressure while decrease with the increasing temperature.The coefficient of thermal expansion is consistent with the famous Gruneisen’s law when the temperature is not too high.The obtained results agree well with the experimental and other theoretical results.     

Ferroelectric Properties of Polycrystalline Ceramics with Dipolar Defect Simulated from the Potts--Ising Model

Physical properties of polycrystailine ferroelectrics including the contributions of the fixed dipolar defects and the average grain size in the Potts-Ising model are simulated by using the Monte Carlo method. Domain pattern, hysteresis loop and switching current of the polarization reversal process are obtained. Two processes are considered in our simulation. In the first one, the grain texture of ferroelectric ceramics are produced from the Ports model, and then the Ising model is implemented in the obtained polycrystailine texture to produce the domain pattern, hysteresis loop and switching current. It is concluded that the defect has the ability to decrease the remnant polarization P~ as well as the coercive field E~. The back switching is obviously observed after the electric field is off, and it shows some variation after introducing the fixed dipolar defect. Meanwhile, the spike of the switching current is found to lower with the increasing defect concentration and the decreasing average grain size.     

溶胶-凝胶法制备的高压电常数（Bi0.5Na0.5）1－xBaxTiO3系无铅压电陶瓷

测量了使用溶胶-凝胶工艺制备的(Bi0.5Na0.5)1-xBaxTiO3(x=0.00，0.04，0.06，0.08,0.12)系陶瓷的介电、压电、铁电和热释电性能.由于使用了溶胶-凝胶工艺制备的粉料，因此所有样品的压电性能都得到了较大提高.其中(Bi0.5Na0.5)0.94Ba0.06TiO.3系陶瓷具有该系列最大的压电常数，d33=173×10-12C/N，与传统工艺相比，d33提高了近40%.同时，在一定范围内，随Ba含量的增加，材料的剩余极化Pr和矫顽场Ec逐渐减小，退极化温度逐渐降低.对于(Bi0.5Na0.5)0.94Ba0.06TiO.3系陶瓷，剩余极化和矫顽场分别为25μC/cm2和28kV/cm，退极化温度约为80℃. 关键词： 溶胶-凝胶 压电常数 剩余极化 矫顽场     

四方铁电体PbFe0.5Nb0.5O3精细结构的第一性原理研究

采用全电势线性缀加平面波法(FPLAPW),计算了PbFe0.5Nb0.5O3的总能量,从而确定了它的四方铁电稳态结构,即B位离子(Fe和Nb)在四方铁电相的平衡构型.计算结果表明,Fe相对于氧八面体沿[001]方向的位移为0.022nm,而Nb的偏心位移为0.0020nm,其中铁电非稳性主要归因于前者 关键词： 铁电体 密度泛函理论 平面波法     

环太湖主要入湖河流污染负荷量 对太湖水质的影响及趋势分析

基于2007—2014年环太湖主要入湖河流水量、水质监测资料以及湖区水质监测资料,以CODMn、NH3-N、TP、TN为主要污染指标,阐述入太湖各湖区污染负荷量的时空分配,评估环太湖主要河流入湖污染负荷量对湖区水质时空变化的影响。通过环太湖入湖河流水量分析,考虑污染负荷量的历史长序列变化规律,定量了环太湖入湖河流水量、水质等相关因素对太湖水体污染负荷量贡献率,分析环太湖河流入湖污染负荷量对太湖水质的影响。结果表明,近年来对太湖入湖河流的治理成效,说明对入湖河流污染物的控制是缓解和治理太湖污染负荷输入的重要途径,为制定和实施环太湖河流入湖污染负荷限排总量意见提供参考。     

新型化合物[Co(en)3]2·2H3O·[As8V14O42(HPO4)]·2H2O晶体的水热合成与表征

近年来, 聚氧酸盐化学发展迅速,有些聚氧酸盐作为催化剂已经实现了工业化,由于聚氧酸盐在结构上具有特殊性,因而其在制药及材料科学方面具有潜在的应用价值,因而引起人们的关注[1～10].