We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS2) based on the density functional theory. The structures of NbS2 at pressures from 0 to 200 GPa were predicted using the multi-algorithm collaborative (MAC) structure prediction technique. The previously known 1T -, 2H-, and 3R-NbS2 were successfully reproduced. In addition, many metastable structures which are potential to be synthesized were also discovered. Based on the enthalpy calculations, we found that at 26 GPa NbS2 transits from the doublehexagonal (2H) structure to the tetragonal I4/mmm structure with a 10.6% volume reduction. The calculated elastic constants and phonon dispersion curves of I4/mmm-NbS2 confirm its mechanical and dynamical stability at high pressure. More interestingly, the coordination number of Nb in I4/mmm structure is eight which is larger than that in the traditional metal dichalcogenides, indicating a new type of bondings of Nb and S atoms. In the new Nb-S bondings, one Nb atom and neighboring eight S atoms form a [NbS8] hexahedron unit. Furthermore, I4/mmm-NbS2 exhibits a higher superconducting critical temperature than 2H-NbS2, as is resulted from the stronger electron-phonon coupling coefficients.

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First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm collaborative (MAC) crystal structure prediction technique. The body-centred cubic (bcc) was found to be stable at pressure up to 300 GPa. The previously reported ω and A15 structures were also reproduced successfully. More interestingly, we observed another phase (space group: Pnma, 62) that is more stable than ω and A15. Its stability is confirmed by its phonon spectra and elastic constants. For ω-Ta, the calculated elastic constants and high-temperature phonon spectra both imply that it is neither mechanically nor dynamically stable. Thus, ω is not the structure to which bcc-Ta transits before melting. On the contrary, the good agreement of Pnma-Ta shear sound velocities with experiment suggests Pnma is the new structure of Ta implied by the discontinuation of shear sound velocities in recent shock experiment [J. Appl. Phys. 111, 033511 (2012)].

The phonon instability and thermal equation of state of Mo are extensively investigated using density functional theory. The calculated phonon dispersion curves agree well with experiments. Under compression, we captured a large softening in the transverse acoustic (TA) branches of body-centred cubic Mo. When the pressure is raised to 716 GPa, the frequencies along Γ-N in the TA branches soften to imaginary frequencies, indicating structural instability. For face-centred cubic Mo, the phonon calculations predicted the stability by promoting the frequencies from imaginary to real. Within quasi-harmonic approximation, we predicted the thermal equation of state and some other properties including the thermal expansion coefficient α, product αK(T), heat capacity C(V), entropy S, Grüneisen parameter γ and Debye temperature Θ(D). The melting curves of Mo were also obtained successfully.

A melting simulation method, the shock melting (SM) method, is proposed and proved to be able to determine the melting curves of materials accurately and efficiently. The SM method, which is based on the multi-scale shock technique, determines melting curves by preheating and/or prepressurizing materials before shock. This strategy was extensively verified using both classical and ab initio molecular dynamics (MD). First, the SM method yielded the same satisfactory melting curve of Cu with only 360 atoms using classical MD, compared to the results from the Z-method and the two-phase coexistence method. Then, it also produced a satisfactory melting curve of Pd with only 756 atoms. Finally, the SM method combined with ab initio MD cheaply achieved a good melting curve of Al with only 180 atoms, which agrees well with the experimental data and the calculated results from other methods. It turned out that the SM method is an alternative efficient method for calculating the melting curves of materials.

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Using in situ high-pressure x-ray diffraction and ab initio techniques, a high-pressure structure of LiTaO3 has been determined to be an orthorhombic phase with the space group Pnma. At ambient temperature, the transition pressure from the R3c phase (the ordinary phase at ambient pressure and temperature) to the Pnma phase is about 33.0 GPa and the phase transition is reversible. This phase transition can be reproduced qualitatively by ab initio calculations, but with a lower transition pressure of 19.9 GPa. The equation of state of LiTaO3 is also reported.

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