Review
Factors affecting the earth's surface on heterogeneous dynamics of CaSiO3 material

https://doi.org/10.1016/j.mseb.2020.114648Get rights and content

Highlights

  • I have studied the effect of T, P, h, t on the structure, the phase transition of CaSiO3 material.

  • When T increases from T = 300 K to T = 7000 K leading to l increases, Etot increases, r changes.

  • After t = 200 ps at different depths lead to the appearance, disappearance of the structural units number.

Abstract

This paper studies the factors affecting of the high temperature (T), high pressure (P), depth (h), annealing time (t) on the heterogeneous kinetics of CaSiO3 materials. The result shows that there is a great influence of the high temperature, high pressure, depth, annealing time on the heterogeneous dynamics of the CaSiO3 material change. When increasing the temperature, pressure, and height leading to the length of the link of rSi-Si, rSi-O, rO-O, rSi-Ca, rO-Ca, rCa-Ca decreases, and the change of a number of the structural units of SiOx, x  = 4, 5, 6; CaOy, y = 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 is very large. When increasing the tempering time, the opposite result occurs.

Introduction

The earth is a living planet and the shape of the earth is spherical [1], [2], [3], [4], [5], the terrain has an uneven distribution resulting in a change in temperature (T) with the depth h = 7 km, the T varies to T = 900 K [6], [7]. While T and P of the earth's core layer are at the high temperature T = 7000 K, the pressure P = 360 GPa [8], [11]. The increase in T and P on the surface layers of the Earth increases the convection process, and Magma formation process, which characterizes CaSiO3 crystallization. The earth’s surface is divided into four main layers: The Crust layer (h) has h which varies from h = 6 km to h = 50 km; The Upper Mantle layer has h which varies from h = 50 km to h = 2900 km; The Outer Core layer [9] has h which varies from h = 2890 km to h = 5100 km with T = 4673 K, P = 330 GPa [10]; While 99.22% of the earth’s surface is oxide material, which exists on continents and islands [12]. CaSiO3 materials are used in many fields such as glass, ceramic, biological waste, geophysics [13], [14], [15], [16], [17]. To research, CaSiO3 materials have many methods. The experimental methods include: X-ray diffraction (XRD) [18], Extended X-Ray Absorption Fine Structure (EXAFS) [19], [20], Nuclear Magnetic Resonance (NMR) spectroscopy [21], Neutron diffraction [22], [23], Laser irradiation method [24], [25], and Molecular Dynamics (MD) simulation method [26], [27], [28]. In which, the MD simulation method is the most concerned one because there are many advantages, which are used to study the heterogeneous dynamics of CaSiO3 in solid states, liquid states, liquefied states at high temperatures, and high pressure that the experimental methods could not implement now. The given result from the experimental method shows that the X-ray diffraction method has determined the difference in Ca-Ca correlation [29], [30], and CaO always exists two types of isotopes CaO4 and CaO6. At the high temperature (T), T = 1973 K, CaSiO3 has the length of the link with rSi-O = 1.62 Å, rCa-O = 2.36 Å, rO-O = 2.66 Å, and rSi-Si = 3.21 Å [31]. By 2018, Huawei Chen used the X-ray Diffraction (XRD) diffraction method to study the structure of CaSiO3 at T = 300 K, P from P = 28 GPa to P = 62 GPa. The given result shows that this is inconsistent with both the previous experimental result and the calculations of the principle when using the fourth derivative then P can be up to P = 223 ± 6 GPa [32]. While the previous result suggested that CaSiO3 had occurred the structural transition from the bulk structure to the perovskite bulk structure at T > 500 K, P had been suitable for the lower cover of the earth's surface [33], [34] as Seo et al., identified at P = 5 MPa and the length of the link had been varied: rSi-O = 1.62 Å, rCa-O = 2.34 Å, rO-O = 2.66 Å and rSi-Si = 3.18 Å [35]; Matsui et al., identified at P = 9 GPa, 503 GPa, 1019 GPa, the length of the link of rSi-O is constant: 1.62 Å and rCa-O = 2.4 Å, 2.38 Å, 2.36 Å respectively, and rO-O is also constant: 2.64 Å and rSi-Si = 3.14 Å, 3.18 Å, 3.14 Å respectively [36]; rSi-O = 1.7 Å, and the number of the structural units of SiO4 and SiO7 [37] is: rSi-O = 1.61 Å, rO-O = 2.6 Å, rCa-O = 2.48 Å [38]. As a result, the CaSiO3 structure is always stable at high temperatures, low pressure [39], [40], [41], [42], [43], [44]. Besides, at low temperatures, the number of the structural units of CaSiO3 is 4 [44], [45], and at high temperatures, CaO and Ca tend to move to cold areas [46] while SiO2 tends to move to hot areas [47], [48]. CaSiO3 is a stable structure [49] at the temperature of T = 0 K, the pressure P = 0, 50, 100, 150 GPa; from T = 490 K to T = 580 K, and P from P = 27 GPa to P = 72 GPa, and P from P = 19 GPa to P = 65 GPa [50]. Today, CaSiO3 is capable of holding H2O at P = 19 GPa to P = 120 GPa, and T = 1400 K to T = 2200 K [51], [52], and providing sound velocity (at the height P) at the bottom of the overlay with h = 560 km comparing to seismic velocity [53]. This means that the basalt sound velocity has a lower value than predicted at P and T at the depth (h) from h = 660 km to h = 770 km [54], [55]. In addition, CaSiO3 also melts at the height T and P corresponding to T = 5600 K at P = 136 GPa and T = 6400 K at P = 300 GPa [56]. Besides, CaSiO3 is also the third material existing in the liquid state in the Earth's lower mantle [57]. Similarly, with Ab Initio molecular dynamics simulation, the elasticity of CaSiO3 at high P and T was determined, the results to estimate the module, seismic wave velocity, to determine the dependence between T and the speed of the sound when increasing pressure [58]. In addition, determining the conductivity of CaSiO3 at P = 17 GPa to P = 24 GPa and T = 1300 K to T = 2000 K at h = 0 km [59]. However, CaSiO3 at pressure from P = 10 Gpa to P = 100 GPa and T = 1000 K to T = 2000 K has stable structure [60]. The structures show that Si (98%) atoms are surrounded by four O atoms formed by SiO4. When P increases, SiO4 concentration decreases, SiO5, and SiO6 increase at P = 20 GPa, SiO5 concentrations reach the maximum value (about 56%) and SiO4 and SiO6 concentrations are about 20% and 24% [61]. The obtained results show that when P increases from P = 0 Gpa to P = 20 GPa, the coordination number of Si-Si increases, the bonding length of Si-Si and O-O decreases, this increases Coulomb thrust between cation and cation of Si, between the anion and the anion of O. The increase of Coulomb thrust leads to an increase in the length of Si-O bond [62]. However, the factors affecting the high temperature, high pressure and depth of the earth's surface on heterogeneous kinetics of CaSiO3 have not been studied, which raises the question of what will happen if CaSiO3 is at the center of the earth with h = 6378 km corresponds to T = 7000 K, P = 360 GPa. These results are the basis for future empirical studies.

Section snippets

Calculation method

CaSiO3 material with 5000 atoms (1000 Ca atoms, 1000 Si atoms, 3000 O atoms) sown randomly into the cube with size (1) with a specific gravity (ρ), ρ = 7.6 g/cm3.ρ=NVl=3N4πρ3=(mCa·nCa+mSi·nSi+mO.nO)ρ3

This studied by Molecular Dynamics (MD) simulation method with the Born–Mayer coupling potential (2) and the boundary conditions [63], [64], [65],Uij(r)=Aijexp(-Bijrij)-Cijrij6where: Uij(r) (eV), rij (Å), rc (Å) is potential for pair interaction, the distance between atoms, radius cut off; Aij,

The influence of high temperature

The CaSiO3 material of 5000 atoms at the temperature (T), T = 300 K, the inhomogeneous dynamic result on the earth's surface shown in Fig. 1, Table 1.

The result shows that the Earth has a spherical shape, the surface of the earth concentrates on the surface layer of the sphere (Fig. 1a). The CaSiO3 material of 5000 atoms studied in Vietnam, which is at the temperature (T) of the Earth's surface with T = 300 K having a cubic shape and being made of 03 types of atoms (Fig. 1b) (Ca is red, Si is

Conclusion

The obtained result shows that the shape of CaSiO3 material is a cube shape [1], [2], [3], [4], [5] with nano-size. The effect of the high temperature (T), the high pressure (P), the depth of the earth's surface (h) [6], [7], [8], [9], [10], [11], [60], the annealing time (t) on the structure, the phase transition of CaSiO3 material, and the main cause of the change is the size. At T = 300 K, the CaSiO3 material has l = 4.24 nm, Etot = −70306 eV, and the first peak position of RDF with rSi-Si

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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