Zhang Chi, Yang Jin-Yuan, Sun Tao, Zhang Huai, Brodholt John P
National Key Laboratory of Earth System Numerical Modeling and Application, College of Earth and Planetary Sciences, University of Chinese Academy of Sciences, Beijing 101408, China.
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom.
Proc Natl Acad Sci U S A. 2025 Feb 4;122(5):e2410910122. doi: 10.1073/pnas.2410910122. Epub 2025 Jan 29.
CaSiO[Formula: see text] perovskite (CaPv) is the last major mineral in the Earth's lower mantle whose elasticity remains largely unresolved. Here, we investigate the elasticity of CaPv using ab initio machine-learning force fields (MLFF). At room temperature, the elasticity of tetragonal CaPv determined by MLFF molecular dynamics (MD) agrees well with experimental measurements after considering temperature induced variations in the hydrostatic structure, proving the effectiveness of the method. We use the MLFF MD in the [Formula: see text] ensemble to establish the tetragonal-cubic phase boundary and confirm that in the lower mantle CaPv is in the cubic phase. The elasticity of cubic CaPv shows distinct temperature dependence at different ranges: it is linear at high temperatures, whereas it exhibits anomalous precursor softening near the tetragonal-cubic phase boundary. The temperature interval of precursor softening widens as the pressure increases and overlaps with the temperature profile of subducted cold slabs near the core-mantle boundary. While cubic CaPv is seismically invisible along the average mantle geotherm, it may induce low-velocity zones with negative temperature anomaly, leading to the view that the large low shear velocity provinces (LLSVPs) may be caused by subducted oceanic crust rich in CaPv with temperature lower than ambient mantle. A cool, rigid LLSVP may help explain the preferential formation of mantle plumes at its margins, as well as its weaker seismic anisotropy.
硅酸钙钙钛矿(CaPv)是地球下地幔中最后一种弹性性质仍未完全解决的主要矿物。在此,我们使用从头算机器学习力场(MLFF)来研究CaPv的弹性。在室温下,通过MLFF分子动力学(MD)确定的四方相CaPv的弹性在考虑了静水压力结构中温度引起的变化后与实验测量结果吻合良好,证明了该方法的有效性。我们在等温等压系综中使用MLFF MD来确定四方相 - 立方相边界,并确认在下地幔中CaPv处于立方相。立方相CaPv的弹性在不同温度范围内表现出明显的温度依赖性:在高温下呈线性,而在四方相 - 立方相边界附近表现出异常的前兆软化。前兆软化的温度区间随着压力增加而变宽,并与核幔边界附近俯冲冷板片的温度剖面重叠。虽然沿着平均地幔地热曲线立方相CaPv在地震上不可见,但它可能会诱发具有负温度异常的低速带,这导致一种观点,即大型低剪切速度省(LLSVP)可能是由富含CaPv且温度低于周围地幔的俯冲洋壳引起的。一个凉爽、刚性的LLSVP可能有助于解释地幔柱在其边缘的优先形成,以及其较弱的地震各向异性。