Hydrogen incorporation is critical for explaining defect energies, structure parameters and other physical characteristics of minerals and understanding mantle dynamics. This work analyzed the hydrogen complex defects in jadeite by the plane-wave pseudo-potential method based on density functional theory, and optimized the atomic positions and lattice constants in all configurations(different defective systems). Incorporation mechanisms considered for hydrogen(H) in jadeite include:(1) hydrogen incorporating with the O2 site oxygen and coexisting with M2 vacancy;(2) one H atom combined with an Al atom replacing Si in tetrahedron;(3) 4H atoms directly replacing Si in tetrahedron and(4) 3H atoms replacing Al on the M1 site. The four incorporation mechanisms mentioned above form the corresponding V_(Na)-H_i, Al_(Si)-H_i, V_(Si)-4H_i and V_(Al)-3H_i point defects. The molecular dynamics simulation to the ideal, V_(Na)-H_i, Al_(Si)-H_i, V_(Si)-4H_i and V_(Al)-3H_i point defects under the P-T conditions of 900 K, 2 GPa, the V_(Na)-H_i and Al_(Si)-H_i point defects under different pressures at T = 900 K, and Al_(Si)-H_i point defects under different temperatures at P = 3 GPa was performed to examine the preferential mode of hydrogen incorporation in jadeite by means of first-principles calculations. The calculations show that the averaged O–H bond-length in the hydrogen point defects system decreased in the order of Al_(Si)-H_i, V_(Na)-H_i, V_(Si)-4H_i and V_(Al)-3H_i. V_(Na)-H_i complex defects result in a contraction of the jadeite volume and the presence of Al_(Si)-H_i, V_(Si)-4H_i and V_(Al)-3H_i defects could increase the supercell volume, which is the most obvious in the V_(Al)-3H_i defects. The energy of formation of Al_(Si)-H_i and V_(Al)-3H_i complex defects was much lower than that of other defect systems. The V_(Al)-3H_i defects system has the lowest energy and the shortest O–H bond-length, suggesting that this system is the most favorable. The analytical results of vacancy formation energy, O–H bondlen
The structural properties of jadeite at high pressures (0.000 1-30 GPa) are investigated using plane-wave pseudopotential density functional theory method. As a function of pressure, the monoclinic cell parameters were calculated and the compressibility coefficients are 0.002 6, 0.002 3 and 0.002 6 GPa-1, respectively. The bond length, bond angle and distortion variation were studied in order to obtain the information of polyhedral compression. The pressure-volume equation of state was considered in order to obtain the bulk modulus K0. Comparison between the calculated K0 values and the experimental data suggested that the model provides reasonable insights into crystallographic and physical properties of jadeite.
