Elastic properties of CaCO_3 high pressure phases from first principles

Elastic properties of three high pressure polymorphs of CaCO_3 are investigated based on first principles calculations.The calculations are conducted at 0 GPa–40 GPa for aragonite, 40 GPa–65 GPa for post-aragonite, and 65 GPa–150 GPa for the P2_1/c-h-CaCO_3 structure, respectively. By fitting the third-order Birch–Murnaghan equation of state(EOS), the values of bulk modulus K_0 and pressure derivative K~'_0 are 66.09 GPa and 4.64 for aragonite, 81.93 GPa and 4.49 for post-aragonite, and 56.55 GPa and 5.40 for P2_1/c-h-CaCO_3, respectively, which are in good agreement with previous experimental and theoretical data. Elastic constants, wave velocities, and wave velocity anisotropies of the three highpressure CaCO_3 phases are obtained. Post-aragonite exhibits 25.90%–32.10% V_P anisotropy and 74.34%–104.30% V_S splitting anisotropy, and P2_1/c-h-CaCO_3 shows 22.30%–25.40% V_Panisotropy and 42.81%–48.00% V_S splitting anisotropy in the calculated pressure range. Compared with major minerals of the lower mantle, CaCO_3 high pressure polymorphs have low isotropic wave velocity and high wave velocity anisotropies. These results are important for understanding the deep carbon cycle and seismic wave velocity structure in the lower mantle.     

氦在方解石和文石中的扩散:基于第一性原理的研究

研究碳酸盐矿物中氦的扩散行为对理解地球脱气过程中的物理化学性质和动力过程具有重要意义。基于密度泛函理论研究了氦在方解石和文石矿物中的扩散机理,计算了氦在地表和地幔条件下的扩散路径、激活能和频率因子(v)。计算结果表明:氦在方解石中的扩散具有明显的各向异性,沿a(b)轴方向的扩散更快;文石呈现中等的各向异性,沿c轴的扩散速率低于a轴。在高压条件下,文石的激活能随压力的增大而增大。方解石晶体在[010]方向的封闭温度为–54～–25℃,沿[100]方向的封闭温度为–12～23℃。在地表条件下,氦在文石中的滞留能力比在方解石中强,与以往的实验研究结果一致。     

含嘧啶取代1,3,4-噁二唑(噻二唑)硫醚化合物的合成及抗菌活性研究

以2-甲基-4-氨基-5-氰基嘧啶为原料,通过水解、酯化、肼解、环化和醚化等步骤,合成了12个含1,3,4-噁二唑(噻二唑)取代嘧啶化合物。通过1H NMR、13C NMR、MS和元素分析进行结构确证。初步抑菌活性测试标明,化合物6f和6f'在50μg/m L时对油菜菌核病菌(S. sclerotiorum)、马铃薯晚疫病菌(P.infestans)、水稻纹枯病(T. cucumeris)、小麦赤霉病菌(G. zeae)具有中等抑制率,其活性与对照药剂醚菌酯相当。     

MgO高温高压特性及相变的第一性原理研究

应用第一性原理密度泛函理论计算了MgO在零温(0K)下和0~200GPa静水压范围内的晶体结构和弹性模量,以及B1、B4和B8相结构的MgO的声速随压力的变化。利用准简谐近似下的Debye模型,通过拟合三阶Birch-Murnaghan物态方程模拟了高温效应并对三个相在高温高压下的相稳定性做了研究。本工作的计算结果与前人的理论和实验结果符合较好,说明第一性原理结合准简谐Debye模型能够比较准确的模拟矿物如MgO在高温高压下的热力学性质。     

Robust free-space optical frequency transfer in time-varying link distances conditions

Future inter-satellite clock comparison on high orbit will require optical time and frequency transmission technology between moving objects. Here, we demonstrate robust optical frequency transmission under the condition of variable link distance. This variable link is accomplished by the relative motion of a single telescope fixed on the experimental platform to a corner-cube reflector(CCR) installed on a sliding guide. Two acousto–optic modulators with different frequencies are used to separat...     

近红外单光子探测器窄门控信号产生方法研究

采用门控淬灭技术的单光子探测更容易实现高速探测,并且使用寿命更长.门控信号的宽度与探测噪声及探测效率直接相关.基于高速D触发器特性以及高精度可编程延迟芯片,提出了一种频率和门控信号宽度可调的脉冲信号产生方法.通过对芯片特性进行研究,设计了实验电路并对实验结果进行了展示和讨论.结果表明,该方法能够产生最小门宽1 ns、最...     

一种宽频应用的自适应计时电路

针对传统自适应导通时间控制DC-DC变换器工作频率范围窄的问题,提出了一种宽频应用的自适应计时电路.在锁相环调制DC-DC变换器的基础上,采用全CMOS电流乘法器,将振荡器的电流引入计时电路,使计时电路的中心频率跟随振荡器的基准频率变化,从而使自适应导通时间控制DC-DC变换器工作在较宽频率范围.基于0.18 μm B...     

基于3DSIFT和BSHOT特征的点云配准方法

针对点云配准过程中易产生错误匹配点、配准时间长、配准精度低等问题.提出了基于三维尺度不变特征变换(3 DSIFT)关键点检测方法,结合二进制方向直方图描述子(BSHOT)构建点云匹配对的配准方法.该方法首先利用差分高斯模型在三维尺度空间上检测SIFT关键点,其次在关键点的邻域构建局部坐标系来计算SHOT描述子,并将SH...     

VM700T视频测量仪的校准方法的改进

针对传统VM700T视频测量仪的校准方法的局限性,提出了新的校准方法.介绍了TG2000电视测试信号发生器和信号编辑程序SDP2000,给出了VM700T校准信号的编制过程.使用实验室的VM700T对校准信号的各项失真参数进行了验证,与编制时的设定值基本一致.实现了VM700T对具体失真参数的测量准确度的校准,提高了校准工作的技术水平.     

The structure and elasticity of phase B silicates under high pressure by first principles simulation

The structures and elasticities of phase B silicates with different water and iron(Fe) content are obtained by firstprinciples simulation to understand the effects of water and Fe on their properties under high pressure.The lattice constants a and b decrease with increasing water content.On the contrary,c increases with increasing water content.On the other hand,the b and c decrease with increasing Fe content while a increases with increasing Fe content.The decrease of M(metal)–O octahedral volume is greater than the decrease of SiO polyhedral volume over the same pressure range.The density,bulk modulus and shear modulus of phase B increase with increasing Fe content and decrease with increasing water content.The compressional wave velocity(V_p) and shear wave velocity(V_s) of phase B decrease with increasing water and Fe content.The comparisons of density and wave velocity between phase B silicate and the Earth typical structure provide the evidence for understanding the formation of the X-discontinuity zone of the mantle.