Crystal Cell Parameters Research Articles

Defect-Induced Epitaxial Growth for Efficient Solar Hydrogen Production.

Epitaxial growth suffers from the mismatches in lattice and dangling bonds arising from different crystal structures or unit cell parameters. Here, we demonstrate the epitaxial growth of 2D MoS2 ribbon on 1D CdS nanowires (NWs) via surface and subsurface defects. The interstitial Cd0 in the (12̅10) crystal plane of the [0001]-oriented CdS NWs are found to serve as nucleation sites for interatomically bonded [001]-oriented MoS2, where the perfect lattice match (∼99.7%) between the (101̅1) plane of CdS and the (002)-faceted in-plane MoS2 result in coaxial MoS2 ribbon/CdS NWs heterojunction. The coaxial but heterotropic epitaxial MoS2 ribbon on the surface of CdS NWs induces delocalized interface states that facilitate charge transport and the reduced surface state. A less than 5-fold ribbon width of MoS2 as hydrogen evolution cocatalyst exhibits a ∼10-fold H2 evolution enhancement than state of the art Pt in an acidic electrolyte, and apparent quantum yields of 79.7% at 420 nm, 53.1% at 450 nm, and 9.67% at 520 nm, respectively.

Thermal expansion of phosphate–sulfates of eulytite structure

New phosphate–sulfates of the next chemical formulae ASr2Eu(PO4)2SO4 (A = K, Rb, Cs), NaBa6Zr(PO4)5SO4, Pb2Mg2(PO4)2SO4, and BaxSr4−x(PO4)2SO4 (0 ≤ x ≤ 4) have been designed and synthesized with the aim of investigating their thermal expansion properties in the low-temperature region. Obtained samples have been characterized with X-ray, IR, DTA, and microprobe electron analyses. Crystal structure and unit cell parameters were derived from the least-squares refinement of powder X-ray diffraction data (eulytite-type, sp. gr. $$I 4 {\bar{\text{3}}}d$$ ). The magnitudes of average linear thermal expansion coefficients vary from 1.1 × 10−5 to 1.7 × 10−5 K−1, which is conducive for application in optics and electronics.

Double perovskites La2MMnO6 as catalyst for propane combustion

The synthesis, structural, spectroscopic and morphological characterization; as well as the evaluation of the catalytic properties, of a family of oxides La2MMnO6, with M = Co, Ni and Cu are presented in this work. The materials were obtained by solid state reaction and through citrate route. The structure was determined by X-ray diffraction and a correlation was found between the crystal cell parameters and the M(II) cation sizes, as a consequence of MO6 and MnO6 octahedral ordering. According to infrared spectroscospic characterization of the materials prepared by citrate route, a diminution of the M4+-O bond strength was observed, according with M(II) sizes, in the sequence: Cu > Ni > Co. More labile O species should be present in La2CoMnO6-CIT. The electron microscopy morphology of this oxide confirmed the presence of agglomerated tiny particles. The presence of nanometic crystallites was confirmed by transmission electron microscopy. The catalytic tests, using propane as reaction test, were carried out in a fixed bed micro reactor, coupled with an “on line” chromatograph. The materials obtained by citrate route, despite M(II) cations, are better suited for propane combustion and the catalyst La2CoMnO6 is the most active of the investigated series with T90 ∼ 500 °C.

Synthesis and Characterization of Ni1−x Cu x Bi3 Superconductor

In this paper, we characterized the microstructure and superconducting properties of Cu-doped NiBi3 samples. The polycrystalline Ni1−x Cu x Bi3 (0 ≤ x ≤ 0.10) samples were prepared using a solid-state reaction method. The crystal structure and unit cell parameters were determined by Rietveld refinement of powder X-ray diffraction. The data showed that the main phase present corresponded to NiBi3 without dependence on the Cu concentration, but with small quantities of Ni and Bi. The SEM and AFM measurements revealed that the main phase was inhomogeneous at microscopic level, with Bi richer regions in comparison to other regions. However, Raman spectroscopy results did not show significant changes in the spectra with Cu doping and in different regions of the samples. Another finding was that regardless of Cu doping, the superconducting transition temperature was 4.05–4.06 K.

Investigation of the Magnetic Behavior and Physical Properties of Cu-25.50%Mn-3.72%Zn Alloy

In this work, the magnetic, structural, electrical and kinetic properties of the Cu-25.50%Mn-3.72%Zn alloy were studied. Chemical composition of the prepared alloy was determined by electron-dispersive spectroscopy (EDX). The other properties in the Cu-25.50%Mn-3.72%Zn alloy were studied using scanning electron microscopy (SEM), X-ray diffraction (XRD), differential scanning calorimetry (DSC), electrical resistivity (ER) and vibrating sample magnetometer (VSM). The obtained results from scanning electron microscopy observations showed that this alloy exhibits the grain structure with α + β phases which appears as an α-precipitation copper-rich solid solution. The crystal structure and unit cell parameter of the alloy were determined from XRD pattern. The lattice parameter of this α phase is found to be as a = 0.3689 nm. The characteristic transformation temperatures, the thermodynamic parameters, and the activation energy values of the sample according to Kissinger and Augis-Bennett methods were determined by differential scanning calorimetry measurements. Also, the calculated activation energy values of the sample according to Kissinger and Augis-Bennett methods are compared with each other. The electrical resistivity values at different temperatures were also measured. The magnetic properties of Cu-25.50%Mn-3.72%Zn alloy were determined as a function of temperature and applied field existing from experimental data.

Thermochemical Properties of Dissolution of Nicotinic Acid C6H5NO2(s) in Aqueous Solution

Nicotinic acid (also known as niacin) was recrystallized from anhydrous ethanol. X-ray crystallography was applied to characterize its crystal structure. The crystal belongs to the monoclinic system, space group P2(1)/c. The crystal cell parameters are a = 0.71401(4) nm, b = 1.16195(7) nm, c = 0.71974(6) nm, α = 90°, β = 113.514(3)°, γ = 90° and Z = 4. Molar enthalpies of dissolution of the compound, at different molalities m/(mol·kg−1) were measured with an isoperibol solution–reaction calorimeter at T = 298.15 K. The molar enthalpy of solution at infinite dilution was calculated, according to Pitzer’s electrolyte solution model and found to be \( \Delta_{\text{sol}} H_{m}^{\infty } = ( 2 7. 3 \pm 0. 2) \) kJ·mol−1 and Pitzer’s parameters (\( \beta_{{\text{MX}}}^{{\text{(0)}L}} \), \( \beta_{{\text{MX}}}^{{\text{(1)}L}} \) and \( C_{{\text{MX}}}^{\phi L} \)) were obtained. The values of apparent relative molar enthalpies (\( {}^{\phi }L \)) and relative partial molar enthalpies (\( \overline{{L_{2} }} \) and \( \overline{{L_{1} }} \)) of the solute and the solvent at different molalities were derived from the experimental enthalpy of dissolution values of the compound. Also, the standard molar enthalpy of formation of the anion \( {\text{C}}_{ 6} {\text{H}}_{ 4} \text{NO}_{2}^{-} \) in aqueous solution was calculated to be \( {\Delta_{\text{f}}^{} H}_{\text{m}}^{\text{o}} ({\text{C}}_{ 6} {\text{H}}_{ 4} {\text{NO}}_{2}^{-} \text{,aq}) = - \left( {603.2 \pm 1.2} \right)\;{\text{kJ}}{\cdot}{\text{mol}}^{-1} \).

Molecular dynamic simulations on TKX-50/RDX cocrystal

Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (NNO2) length(Lmax), binding energy (Ebind), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models. The simulated results indicate that hydrogen bond and van der Waals force interactions exist in the cocrystal system and the hydrogen bonds are mainly derived from the hydrogen atom of TKX-50 with the oxygen or nitrogen atom of RDX. Moreover, TKX-50/RDX cocrystal structure significantly reduces the sensitivity and improves the thermodynamic stability of RDX, and it also shows better mechanical properties than pure TKX-50 and RDX, indicating that it will vastly expand the application scope of the single compound explosives.

Development of Multiferroism in PVDF with CoFe2O4 Nanoparticles

Thin films of some polymer-ceramic nanomultiferroic composites (in 0–3 connectivity) of compositions (1-x) PVDF-xCoFe2O4 (x = 0.05, 0.1, 0.5) have been fabricated through a solution casting route. Based on X-ray diffraction pattern and data, basic crystal structure and unit cell parameters were obtained. The surface morphology of the materials was studied using a scanning electron microscopy (SEM) technique. Structural investigation confirms the presence of a polymeric electro-active β-phase of matrix (PVDF) and nano filler spinel phase of the incorporated nano-ceramics. The observed SEM micrographs confirm that the nanoparticles are well distributed in the PVDF matrix without any agglomeration with a lesser spherulitic microstructure. The flexible nano-composites fabricated with polymer (PVDF) and CoFe2O4 provide high permittivity (relative dielectric constant) and low loss tangent. An impedance spectroscopy (IS) technique was employed to study the effect of grain and grain boundary in the resistive properties of the composite materials in terms of electric circuit. The study of AC conductivity as a function of frequency follows Jonscher’s power law. The improved conductivity and dielectric, magnetic, and measured first-order magnetoelectric coefficients suggest some promising applications in the embedded capacitors as well as in multifunctional devices.

Synthesis, growth, structural characterization, Hirshfeld analysis and nonlinear optical studies of a methyl substituted chalcone

A new chalcone compound (2E)-3-(3-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (3MPNP) with molecular formula C16H13NO3 has been synthesized and crystallized by slow solvent evaporation technique. The Fourier transform infrared, Fourier transform Raman and nuclear magnetic resonance techniques were used for structural characterization. UV–visible absorption studies were carried out to study the transparency of the crystal in the visible region. Differential scanning calorimetry study shows thermal stability of crystals up to temperature 122 °C. Single crystal X-ray diffraction and powder X-ray diffraction techniques were used to study crystal structure and cell parameters. The Hirshfeld surface and 2-D fingerprint analysis were performed to study the nature of interactions and their quantitative contributions towards the crystal packing. The third order non-linear optical properties have been studied using single beam Z-scan technique and the results show that the material is a potential candidate for optical device applications such as optical limiters and optical switches.

Synthesis, growth, structural, optical, thermal, electrical and mechanical properties of hydrogen bonded organic salt crystal: Triethylammonium-3, 5-dinitrosalicylate

Triethylammonium-3, 5-dinitrosalicylate, an organic salt was synthesized and single crystals grown by slow solvent evaporation solution growth technique using methanol as a solvent. The presence of various functional groups and mode of vibrations has been confirmed by FT-IR spectroscopic technique. The UV–vis–NIR Spectrum was recorded in the range 200–1200 nm to find optical transmittance window and lower cut off wavelength of the title crystal. The formation of the salt and the molecular structure was confirmed by NMR spectroscopic technique. Crystal system, crystalline nature, cell parameters and hydrogen bonding interactions of the grown crystal were determined by single crystal x-ray diffraction analysis. The thermal characteristics of grown crystal were analyzed by thermo gravimetric and differential thermal analyses. Dielectric studies were carried out to study the distribution of charges within the crystal. The mechanical properties of the title crystal were studied by Vicker’s microhardness technique.

Structural Rietveld refinement and vibrational study of MgCrxFe2−xO4 spinel ferrites

Spinel ferrites with the general formula MgCrxFe2−xO4 (0≤x≤1) were synthesized by the standard ceramic technique and characterized by X-ray diffraction. The XRD patterns confirmed that the mixed ferrite samples are in the cubic spinel structure which is further validated by Rietveld refinement in the space group Fd3m. The crystal structure and cell parameters were refined by Rietveld analysis. The vibrational study was achieved using Fourier Transform-InfraRed (FT-IR) and Raman spectroscopy. From FT-IR band frequencies, the force constants Kt and Ko , for tetrahedral (A) and octahedral (B) sites respectively, have been calculated and discussed with the trend of bond lengths obtained from Rietveld refinement. For all compositions, Raman spectra revealed the five active modes showing the vibration of O2− ions at both the A-site and B-site ions. The frequencies trend with chromium content of both FT-IR and Raman spectra showed a shift toward higher values for all modes.

New approach of synthesis of phosphate–sulfates with NZP-type structure

New approach of phosphate–sulfate synthesis, preventing sulfur elimination was proposed. It implies sulfur encasement into intermediate with heightened thermal resistance, thus the synthesis temperature of phosphate–sulfate could be increased, and crystallization can be performed. This method is considered to be capable by example of obtaining of Pb2/3FeZr(PO4)7/3(SO4)2/3 ceramic. It was synthesized by means of sol–gel method via formation of intermediate PbSO4, which encased sulfur and eventually led to formation of mentioned before phosphate–sulfate. Obtained sample was characterized via X-ray, IR, combined DTA–TG, SEM and microprobe electron analysis. Crystal structure and unit cell parameters were derived from least-squares refinement of powder X-ray diffraction data (NZP-type, sp. gr. $${\text{R}}\bar{3}{\text{c}}$$ , a = 8.6339 A, c = 23.2991 A, V = 1504.1 A3). Thermal expansion (α a = 0.96·10−6, α c = 3.24·10−6, α av = 1.76·10−6 K−1) of compound also has been studied. There is a wide area of interest, due to development of ceramics with low thermal expansion.

Microscopic theory of the second- and third-order elastic constants of cobalt in a thermodynamic module

The total potential energy of a crystal is presented as an expansion by irreducible interactions in clusters containing pairs of atomic triplets and quadruplets. The potential energy of the clusters in the adiabatic approximation is a function of vectors \(\vec r_{ik}\) connecting the centers of atoms in the clusters. Arguments (basic functions) affecting the potential energy of clusters are found using the model with allowance for the exchange symmetry of atoms and the irreducibility of the considered energies of doublet, triplet, and quadruplet atoms and interactions. This allows us to present arguments of the potential energy in the form of summed integral numbers (latticed sums) multiplied by a fixed value of the crystal unit cell parameter, and to set the numerical values of the potential energy arguments as a function of vectors \(\vec r_{ik}\). A potential corresponding to the thermodynamic additivity concept of crystal energy is selected as the model potential of pairwise interaction. Secondand third-order moduli of the rigidity of Co crystals with A1, A2, and HCP structures are calculated using this model of multiatom interactions.

Layered hydroxyl sulfate: Controlled crystallization, structure analysis, and green derivation of multi-color luminescent (La,RE)2O2SO4 and (La,RE)2O2S phosphors (RE = Pr, Sm, Eu, Tb, and Dy)

The two important groups of Ln2O2SO4 and Ln2O2S compounds are traditionally synthesized with the involvements of environmentally harmful sulfur-containing reagents. We developed in this work a unique green approach for their synthesis, using Ln2(OH)4SO4·2H2O layered hydroxyl sulfate as the precursor (Ln-241 phase). Phase selective crystallization of La-241 under both atmospheric pressure and hydrothermal conditions was firstly optimized, followed by transformation into La2O2S and La2O2SO4 by controlled calcination. Rietveld structure refinement was performed for La-241, La(OH)SO4, La2O2SO4, and La2O2S, and the crystal structure and cell parameters of La-241 were originally reported. The photoluminescence performances of several important activators (Pr3+, Sm3+, Eu3+, Tb3+, and Dy3+) in the two hosts, in terms of excitation, emission, quantum yield, and color coordinates of emission, were thoroughly investigated, and multi-color luminescence including bright red, green, orange red, and yellow was obtained under ultraviolet excitation. Detailed investigations of Tb3+ photoluminescence revealed that the lack of 5D3 emission in La2O2S and the gradual quenching of 5D3 blue emission at a higher Tb3+ content (hence decreasing I488/I545 ratio and changing color coordinates) in La2O2SO4 were suggested to be due to thermal activation of the 5D3 electrons into the conduction band and cross relaxation between adjacent Tb3+, respectively. The synthesis approach developed in this work for La2O2SO4 and La2O2S, with water vapor as the only exhaust gas, is environmentally benign and holds great potential in the facile synthesis of analogous compounds of other lanthanides.

Simultaneously improved capacity and initial coulombic efficiency of Li-rich cathode Li[Li0.2Mn0.54Co0.13Ni0.13]O2 by enlarging crystal cell from a nanoplate precursor

Li-rich manganese layered oxide is one of the most promising cathode materials that meet the requirements for high-energy-density Li-ion batteries. However, a large irreversible capacity loss at the first cycle makes it difficult to be an applicable cathode material. Although wide investigations have been carried out to overcome such defect, researchers are still beset by the problems of how to concurrently improve the multiple performances of the cathode. In this work, Li[Li0.2Mn0.54Co0.13Ni0.13]O2 is synthesized, which delivers both improved high-energy capacity of 308 mAh g−1 and enhanced initial coulombic efficiency of 85%. The corresponding values of a contrast sample are only 245 mAh g−1 and 77%, respectively. Based on the data of bond distances, crystal cell parameters, and the calculated electron cloud density revealed by Rietveld analysis, an enlarged crystal cell mechanism is proposed. The improved performances are originated from the enlarged crystal cell, which facilitates the Li+ delithiation/lithiation from the octahedral and tetrahedral sites, accordingly increasing the discharge capacity and initial coulombic efficiency. The proposed method offers a strategy to simultaneously increase the initial coulombic efficiency and the specific capacity for Li ion batteries.

Phase stability, EXAFS investigation and correlation between nanostructure and extrinsic magnetic properties of nanocrystalline Pr2(Co,Fe)7

Nanocrystalline Pr2 Co7−x Fex (x⩽3.5) powder was synthesized by high energy milling and was subsequently annealed at 973 K for 30 min. Their crystalline structures were investigated by means of X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM). Magnetic properties were also studied at room temperature and 10 K as a function of the iron composition.This compounds structure depends on the iron content; for x⩽ 1 they crystallize in the Ce2 Ni7-type hexagonal structure (space group: P63/mmc). For 1 <x⩽ 3, we observe a mixture of three phases, Pr2(Co,Fe)7, Pr(Co,Fe)3 and Pr2(Co,Fe)17 while for larger values of x the Pr2(Co,Fe)7 phase disappears completely. Since the substitution of cobalt by iron in a pure Pr2 Co7−x Fex phase is limited to x⩽ 1, a site preference can be suggested. Unfortunately standard XRD cannot be used unambiguously because Co and Fe have too close normal X-ray atomic scattering factors. Among the local and Fe selective available experimental methods, we have chosen to explore the P63/mmc space group Wyckoff positions for iron by EXAFS at the Fe edge. This study shows that the local iron radial distribution function is much larger than expected for all the specific sites, at least two Fe–Pr distances, except for 12k which gives the best fit. A preferential substitution of cobalt by iron in Ref. 12k site is coherent with (i) the EXAFS result (ii) the substitution rate x<1 (iii) the anisotropic increase of the crystal cell parameters. A mixture of 12k, 6h and 2a cannot be excluded. However, if we assume a unique preferential site, 12k is the only solution.For x⩽ 1, the magnetocryslalline anisotropy is observed in Pr2 Co7−x Fex alloys with fairly strong anisotropy fields at room temperature in range from 123 to 136 kOe for x = 0 and x = 1, respectively. For x>1, the magnetocrystalline anisotropy field of the 2:17 phase is lower than that of the 2:7 phase, which causes a further reduction in anisotropy and coercivity.

Electrical conductivity of zirconia and yttrium-doped zirconia from Indonesian local zircon as prospective material for fuel cells

In this research, zirconium dioxide, ZrO2, was synthesized from high-grade zircon sand that was founded from Bangka Island, Sumatra, Indonesia. The zircon sand is a side product of Tin mining plant industry. The synthesis was conducted by caustic fusion method with considering definite stoichiometric mole at every reaction step. Yttrium has been doped into the prepared zirconia by solid state reaction. The prepared materials were then being analyzed by X-ray diffraction equipped with Le Bail refinement to study its crystal structure and cell parameters. Electrical conductivity was studied through impedance measurement at a frequency range of 20 Hz- 5 MHz. Morphological analysis was conducted through Scanning Electron Microscopy (SEM) equipped with Energy Dispersive X-ray (EDX) for elemental analysis. The results show that the prepared yttrium stabilized zirconia, YSZ, was crystallized in the cubic structure with a space group of P42/NMC. The sintered zirconia and yttrium stabilized zirconia at 8 mol% of yttrium ions (8YSZ) show dense surface morphology with a grain size less than 10 pm. Elemental analysis on the sintered zirconia and 8YSZ show that sintering at 1500°C could eliminate the impurities, and the purity became 81.30%. Impedance analysis shows that ZrO2 provide grain and grain boundary conductivity meanwhile 8YSZ only provide grain mechanism. The yttrium doping enhanced the conductivity up to 1.5 orders. The ionic conductivity of the prepared 8YSZ is categorized as a good material with conductivity reach 7.01 x10-3 at 700 °C. The ionic conductivities are still lower than commercial 8YSZ at various temperature. It indicates that purity of raw material might significantly contribute to the electrical conductivity.

Studies on synthesis and properties of Zr1−Hf W2O8

Abstract In this work, Zr 1− x Hf x W 2 O 8 ( x = 0, 0.2, 0.3, 0.4, 0.5, 0.6, 1) samples were successfully synthesized by fast solid state reaction for the first time. The appropriate temperature range and sintering time are 1573–1693 K and between 10 min to 60 min, respectively. This approach greatly reduces sintering time and energy wasting. The grain sizes are between 1 and 10 μm which is smaller than those by conventional solid state reaction. The structure and phase transition properties of the samples were studied by Raman spectroscopy and X-ray diffraction. The samples crystallized in cubic structure with space group P 2 1 3. The crystal cell parameters and volume decrease with the contents of Hf 4+ . But each mode position is between its corresponding mode positions of them. The internal vibrational modes shift to higher while the external modes shift to lower frequencies, and both gradually approach the mode positions of α-HfW 2 O 8 with the content s of Hf 4+ . The results suggest that the properties of Zr 1− x Hf x W 2 O 8 (0 x 2 O 8 and α-HfW 2 O 8 .

Synthesis and structural characterization of (C14H16N2)3(C14H17N2)2[β-Mo8O26

A novel polyoxomolybdate (C14H16N2)3(C14H17N2)2[β-Mo8O26] (1) has been synthesized from hydrothermal reaction of tolidine and molybdenum trioxide in water and characterized by its IR and UV spectra, 1H NMR, cyclic voltammetry and single crystal X-ray diffraction. Compound 1 crystallizes in the triclinic crystal system, space group Pı̄, with the crystal cell parameters of a=11.5360 Å, b=11.6080 Å, c=15.2520 Å, α=72.50∘, β=79.46∘, γ=86.91∘, V=1915.00 Å3 and Z=1. The asymmetric unit of the crystal structure of (C14H16N2)3(C14H17N2)2[β-Mo8O26] contains β-octamolybdate [β-Mo8O26]4− anions, two tolidine molecules and shows the presence of monoprotonated tolidine cations. One tolidine molecule and a β-Mo8O26 polyanions species lie across crystallographic inversion centres while the two tolidine molecules occupy general sites. The structural characterization of the title compound namely (C14H16N2)3(C14H17N2)2 [β-Mo8O26] isolated from hydrothermal synthesis of a mixture of C14H16N2 and MoO3 in distilled water is reported. The compound is characterized by IR and UV spectra, 1H NMR, cyclic voltammetry and single crystal X-ray diffraction.

MOLECULAR DYNAMICS SIMULATION OF MICROSCOPIC PHYSICALAND MECHANICAL PROPERTIESIN SODIUM MONTMORILLONITE HYDRATES

Sodium montmorillonite is a layered clay mineral composed of hydrous aluminum silicate. The hydration and microscopic physical/mechanical properties of the mineral were investigated using a molecular dynamics simulation in the current study. After the model containing various water molecules of the sodium montmorillonite were developed, the crystal cell parameters and the various types of the energies before and after energy optimization were then analyzed. The changes in the volume and density with various water molecules and temperatures were also investigated. The hydration of the mineral was thereafter examined using the radial distribution function. The physical and mechanical properties of the mineral with various water molecules were further more explored. It shows that the shape of the unit cell of the sodium montmorillonite became much irregular after the energy optimization; the trosion energy increases, whereas other types of energies and the total energy decreased at different levels after the energy optimization; with the increase in water molecules, the volume and density of the mineral would increase and decrease respectively; as the surrounding temperature rose, the volume and density of the mineral would increase and decrease respectively; the hydration and mechanical properties of the mineral were much related to the number of water molecules.