汶川地震断裂带岩脉矿物拉曼谱峰特征

对汶川地震断裂带深溪沟出露的基岩错动面两侧岩脉中的石英矿物进行了拉曼谱峰测定,并根据所测石英的464 cm-1拉曼谱峰向高波数的偏移量估算了断裂带中的压应力分布。测试结果表明,错动面附近岩脉中石英的464 cm-1拉曼谱峰向高波数偏移量为3.29 cm-1,相应的压应力值为368.63 MPa,明显低于错动面两侧应力积累,这可能是由于错动面的多次活动导致了应力不断得到释放。断裂南东盘(下盘)远离错动面,岩脉中石英的464 cm-1拉曼谱峰向高波数偏移量具有增加的趋势,相应的应力积累也逐渐增强,距错动面21 m处的石英样品的464 cm-1拉曼谱峰向高波数偏移4.40 cm-1,相应压应力可达到494.77 MPa。剖面北西盘(上盘)在距错动面10 m处,样品464 cm-1拉曼谱峰的偏移量达到最大值,相应的应力积累为519.87 MPa,其后远离错动面应力积累开始减弱,在北西盘17 m处,应力积累骤然下降至400.37 MPa。在西北盘距错动面27 m处,岩脉石英的464 cm-1拉曼谱峰向高波数偏移量下降至3.21 cm-1,应力已经减弱到359.59 MPa,这可能是由于该处位于断裂带的边缘,远离错动面,受到了较小的断层活动的影响。因此,汶川地震断裂带内的应力虽然得到部分释放,但剩余的应力分布并不均匀,而且在局部还存在较高的应力积累,这反应了断裂带中岩石的力学性质在空间上具有不均匀性。     

高压下石榴子石结构和弹性的第一性原理研究

石榴子石是上地幔和地幔转换带的重要成分,掌握其高温高压下的物性演化特征对了解地幔物质组成、结构以及动力学过程具有重要意义。为此,利用第一性原理计算了0～16 GPa压力下铝系列和钙系列常见的6种榴石(镁铝榴石、铁铝榴石、锰铝榴石、钙铬榴石、钙铝榴石和钙铁榴石)的晶体结构和弹性性质。结果表明:铝系列榴石的晶胞体积小于钙系列榴石;除镁铝榴石外,铝系列榴石的密度高于钙系列榴石。在石榴子石压缩过程中,多面体体积变化率由大到小依次为[XO_8]十二面体、[YO_6]八面体、[SiO_4]四面体,且变化率之比接近3∶2∶1,表明石榴子石的压缩机制主要受其结构中的十二面体控制。键角方差的变化表明:高压可以使钙系列榴石的四面体和八面体变得更加规则;而铝系列榴石则与其不同,高压下铝系列榴石的四面体变得更加不规则。研究发现:石榴子石的体弹模量随着铁铝榴石含量的增加而增大,随着钙铬榴石和钙铝榴石含量的增加而减小;而剪切模量则随着钙铝榴石含量的增加而增大,随着铁铝榴石和钙铬榴石含量的增加而减小。除镁铝榴石外,铝系列榴石的波速整体小于钙系列榴石。通过计算结果发现,石榴子石及其固溶体的波速在410 km附近与地球典型波速模型有交点,证明了石榴子石是地幔中的重要组分,且不同组成的石榴子石及固溶体的存在可能对地球地幔的波速结构产生重要影响。     

高温高压下绿辉石成因研究

在3 GPa,1 200 ℃条件下,分别以碱性玄武岩粉末和等化学计量光谱纯试剂为原料进行高温高压熔融结晶实验,对实验产物进行了电子探针测试和拉曼光谱分析,确定结晶产物为绿辉石,其拉曼谱峰的半高宽较窄且形态尖锐,表明绿辉石晶体中Si—O四面体结构稳定,矿物内部有序度高。结合前人研究成果探讨了绿辉石成因的影响因素及其原始岩浆,结果表明绿辉石的形成可能受母岩成分、体系流体含量和温压条件等多种因素影响。本实验结果为绿辉石和榴辉岩成因学研究提供可能的实验依据。     

汶川地震断裂带岩脉矿物拉曼谱峰特征

对汶川地震断裂带深溪沟出露的基岩错动面两侧岩脉中的石英矿物进行了拉曼谱峰测定, 并根据所测石英的464 cm-1拉曼谱峰向高波数的偏移量估算了断裂带中的压应力分布。测试结果表明, 错动面附近岩脉中石英的464 cm-1拉曼谱峰向高波数偏移量为3.29 cm-1, 相应的压应力值为368.63 MPa, 明显低于错动面两侧应力积累, 这可能是由于错动面的多次活动导致了应力不断得到释放。断裂南东盘(下盘)远离错动面, 岩脉中石英的464 cm-1拉曼谱峰向高波数偏移量具有增加的趋势, 相应的应力积累也逐渐增强, 距错动面21 m处的石英样品的464 cm-1拉曼谱峰向高波数偏移4.40 cm-1, 相应压应力可达到494.77 MPa。剖面北西盘(上盘)在距错动面10 m处, 样品464 cm-1拉曼谱峰的偏移量达到最大值, 相应的应力积累为519.87 MPa, 其后远离错动面应力积累开始减弱, 在北西盘17 m处, 应力积累骤然下降至400.37 MPa。在西北盘距错动面27 m处, 岩脉石英的464 cm-1拉曼谱峰向高波数偏移量下降至3.21 cm-1, 应力已经减弱到359.59 MPa, 这可能是由于该处位于断裂带的边缘, 远离错动面, 受到了较小的断层活动的影响。因此, 汶川地震断裂带内的应力虽然得到部分释放, 但剩余的应力分布并不均匀, 而且在局部还存在较高的应力积累, 这反应了断裂带中岩石的力学性质在空间上具有不均匀性。     

Structural,elastic, and vibrational properties of phase H:A first-principles simulation

Phase H(MgSiO_4H_2), one of the dense hydrous magnesium silicates(DHMSs), is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A_(P0)= 14.7%,A_(S0)= 21.2%(P2/m symmetry) and A_(P0)= 16.4%, A_(S0)= 27.1%(Pm symmetry) at 0 GPa, and increase to A_(P30)= 17.9%,A_(S30)= 40.0%(P2/m symmetry) and A_(P30)= 19.2%, A_(S30)= 37.8%(Pm symmetry) at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.     

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。     

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.     

高温高压下辉石岩的电导率研究

 利用阻抗谱在1.0~2.0 GPa、温度450~792 K条件下、10⁵~12 Hz的频率范围内,对辉石岩的电导率进行了研究,并且分析了测试频率对电导的影响,结果表明,电导率对频率具有一定的依赖性;在复平面上出现了代表颗粒内部的阻抗弧。辉石岩的激化焓为0.661~0.673 eV,样品中较高的铁含量可能是造成本实验电导率较高的主要原因。     

汶川地震断裂带断层泥矿物拉曼光谱特征

系统测定了汶川地震断裂带深溪沟剖面断层泥中石英和方解石颗粒的拉曼谱峰。测试结果表明,受到断层滑动、 断裂带构造挤压应力作用,所有样品的特征拉曼谱峰向高波数偏移。所测样品中微裂隙发育、 与绿泥石等粘土矿物共生的石英颗粒的464 cm-1谱峰向高波数偏移量为2.50 cm-1,而比较完整的纯净石英颗粒的464 cm-1谱峰偏移量为3.78 cm-1。这可能是由于石英颗粒早期发育大量微裂隙,并填充了松散的粘土矿物,增加了石英颗粒的表面积,从而加速了石英内应力的释放。断层泥中方解石颗粒的1 085 cm-1谱峰向高波数偏移2.70 cm-1,为汶川8.0级地震断层面所受构造压应力所致。根据方解石颗粒拉曼谱峰的变化及已有的实验数据,估计汶川地震发生时断层面所受压应力的下限为496 MPa。研究表明,对断裂带内矿物颗粒进行拉曼谱峰测试,可以为推测断层活动时断层面所受到的力学机制提供依据。