压力和铁含量对铁方镁石(Mg1-xFex)O(x<=0.25)弹性常数影响的第一性原理研究

By first principle methods based on density functional theory (DFT),the equation of state(EOS) and elastic constants of both periclase and ferropericlase are calculated. The pressure and iron doping effects on the elastic constants of ferropericlase are investigated systematically. Firstly, we calculate the elastic constants of periclase and compare the obtained results with experimental data and other theoretical calculations, which shows a encouraging consistence and demonstrates the practicability of first-principle methods. Secondly, by adding iron into periclase crystal model, we build up ferropericlase with iron contents ranging from 0% to 25% mole percent. The corresponding elastic constants are calculated in a large pressure range(0~120GPa). Emphatically, the strong correlation of 3d electrons in transitional elements, such as iron, is difficult to treat in first-principle methods for a long time. The current solution is to make additional correction. During the initial stage of this study, the strong correlation of 3d electrons in iron is not considered, and we observed that addition of iron decreases the volume of ferropericlase, which is totally contradictory to the experimental data. By applying LDA+U approximation in order to solve the strongly correlated 3d electron of iron, we observed the expansion of volume by iron as expected. On the basis of the LDA+U approximation, the elastic constants of ferropericlase are calculated. After a detailed analysis of data obtained from theoretical calculations, we have reached the following conclusions:(1)pressure imposes positive effects on all elastic constants, and the degree of effects is C11>C12>C44. (2) Iron has no distinctive effects on C11 and C12, although some fluctuations are observed around 60GPa. However, iron has obvious softening effects on C44 The softening effects on C44 are intensified as pressure increases. Above the 100GPa, the effects increase greatly, even surpasses the pressure's positive effects in ferropericlase crystal models with iron mole percent of having 12.5%, 18.75% and 25% iron content. (3)As to the modulus deprived from elastic constants, iron has no effect on the adiabatic bulk module BS, only a little fluctuation around 60GPa. We find iron's softening effects on shear modulus G. (4)We find out that, compared with low iron content, elastic constants with iron content approaching 25mole% is consistently fluctuated，which may be caused by the limitations of the LDA+U approximation method itself. (5)We investigate the pressure and Fe doping effects on elastic anisotropy factor（A=(2C44+C12-C11)/C11） of ferropericlase and find out that iron contents will lower the critical isotropic pressure. At the same pressure, when the pressure is below the isotropic pressure, iron softens the anisotropy factor ; when pressure surpasses the isotropic pressure, iron increases the anisotropy factor.

950℃、1.0～3.5GPa下斜长角闪岩脱水熔融——压力和时间对结构的影响

利用YJ-3000t和JL-3600t多顶砧压力机,以哀牢山造山带南部红河县大白能—乐育剖面上的天然块状斜长角闪岩为初始样品,在950℃、1.0～3.5GPa、恒温20～300h条件下进行了两个系列的斜长角闪岩块状样品脱水部分熔融实验:(1)保持温度T=950℃,加热时间t=100h不变,改变压力(1.0～3.5GPa)的实验;(2)保持温度T=950℃,压力p=3.0GPa不变,改变加热时间(20～300h)的实验。结果表明,1.0～3.5GPa、950℃、恒温100h的条件下,随压力升高,斜长角闪岩中依次生成了单斜辉石+石榴石+熔体的矿物组合(1.0～1.5GPa)和单斜辉石+石榴石+熔体+硬玉+SiO2矿物+蓝晶石(2.0～3.5GPa)的矿物组合。3.0GPa、950℃条件下,随加热时间增加,实验产物中依次生成了单斜辉石+石榴石+熔体+硬玉+SiO2矿物+蓝晶石的矿物组合(20～100h)和单斜辉石+石榴石+熔体的矿物组合(150～300h)。斜长角闪岩的原岩结构决定了实验产物中新生矿物和熔体的分布。依据实验产物的矿物组合和新生矿物的分布特征,讨论了950℃、1.0～3.5GPa、恒温(20～300h)条件下,斜长角闪岩部分熔融过程的结构变化、变质反应以及石榴石冠状体的成因。

2.0 GPa 块状斜长角闪岩部分熔融——时间和温度的影响

利用多顶砧压机,以青藏高原北喜马拉雅构造带的天然斜长角闪岩为样品,在2.0GPa,800~1000℃条件下进行了两个系列的块状样品脱水部分熔融实验:(1)保持压力p=2.0GPa,加热时间t=12h不变,改变温度(800℃~1000℃)的实验;(2)保持压力p=2.0GPa,温度T=850℃不变,改变加热时间(12~200h)的实验.结果表明,2.0GPa,加热12h的条件下,随温度升高,斜长角闪岩中依次生成了石榴石、熔体和单斜辉石,熔体的成分呈英云闪长质-花岗闪长质-英云闪长质的演化趋势.2.0GPa,850℃条件下,随加热时间增加,斜长角闪岩中依次生成了石榴石、熔体和单斜辉石,熔体的成分由英云闪长质向花岗闪长质演化.当块状岩石样品中熔体体积百分比的含量达到5%时,熔体已经相互连通.温度大于850℃的条件下生成的熔体其粘度在104Pas量级,已经满足了在地质时间尺度上熔体分凝形成岩浆的粘度要求.因此,可以认为在增厚地壳的下部,斜长角闪岩的脱水部分熔融可以形成英云闪长质-花岗质岩浆.

0.7～1.8 GPa,室温～1120℃条件下α-β石英相变的弹性参数

为了解高温高压条件下,α-β石英相变过程中的弹性性质,在0.7～1.8GPa,室温～1120℃条件下,利用多顶砧波速测量装置,采用脉冲反射-透射法,测量了α石英以及相变为β石英的纵波速度,弹性纵波穿过单晶α石英的方向为平行结晶轴X方向。实验结果表明,随温度升高,α石英的纵波速度开始非线性降低,之后,快速升高,这一现象是由于α-β石英相变引起的,依据晶体对称性与弹性参数的关系确定了α石英的弹性参数(C_(11)),及其随温度和压力的变化关系,同时获得了β石英的弹性参数(C_(11)),实验证实,测量α-β石英相变时的纵波速度,不仅是确定α-β石英相变温度和压力的一种方法,也是校正高压腔体温度和压力的有力手段.