Unexpected coordination number and phase diagram of niobium diselenide under compression.

We discovered several new energetically competitive structures of NbSe using the multi-algorithm collaborative (MAC) crystal structure prediction algorithm combined with the density functional theory. It was found that the coordination number of Nb in NbSe is increased from 6 to 7, and then to 8 with increasing pressure. Furthermore, it was unexpected that an Se atom would be squeezed to the center of a cage formed by 12 other Se atoms and then have 12-fold coordination when the pressure was increased to 130.

Effect of Positive Psychological Intervention on Posttraumatic Growth among Primary Healthcare Workers in China: A Preliminary Prospective Study.

Posttraumatic growth (PTG) is defined as positive psychological change in the wake of highly challenging circumstances. Healthcare workers in particular are more vulnerable to stressors and trauma than the general population. The current study examined the use and effectiveness of a novel positive psychological intervention based on Chinese traditional culture to improve PTG in hospital healthcare workers.

Shock melting method to determine melting curve by molecular dynamics: Cu, Pd, and Al.

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).

Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo.

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.