Negative thermal expansion in NbF_(3)and NbOF_(2):A comparative theoretical study

Thermal expansion control is always an obstructive factor and challenging in high precision engineering field.Here,the negative thermal expansion of NbF_(3)and NbOF_(2)was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation(QHA).We studied the total charge density,thermal vibration,and lattice dynamic to investigate the thermal expansion mechanism.We found that the presence of O induced the relatively strong covalent bond in NbOF_(2),thus weakening the transverse vibration of F and O in NbOF_(2),compared with the case of NbF_(3).In this study,we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms.The present work not only predicts two NTE compounds,but also provides an insight on thermal expansion control by designing chemical bond type.

Photo-induced athermal phase transitions of HgX(X= S,Se,Te) by ab initio study

Ab initio calculations of lattice constants, lattice stabilities of HgX（X = S, Se, Te） at different electronic temperatures（T_e） have been performed within the density functional theory（DFT）. We find that the lattice constants of HgX increase and the phonon frequencies reduce as T_e increases. Especially the transverse-acoustic（TA） phonon frequencies of HgX gradually become negative with the elevation of the electron temperature. That is to say ultrafast intense laser induces lattice instabilities of HgX and athermal melting appears for the increase of laser intensity. What is more, with the X atom number increasing, the critical electronic temperatures of HgX are decreased in sequence. This result would be helpful for understanding the athermal melting processes for femtosecond laser micromachining.

Alloy-induced reduction and anisotropy change of lattice thermal conductivity in Ruddlesden–Popper phase halide perovskites

The effective modulation of the thermal conductivity of halide perovskites is of great importance in optimizing their optoelectronic device performance.Based on first-principles lattice dynamics calculations,we found that alloying at the B and X sites can significantly modulate the thermal transport properties of 2D Ruddlesden−Popper(RP)phase halide perovskites,achieving a range of lattice thermal conductivity values from the lowest(κ_(c)=0.05 W·m^(−1)·K^(−1)@Cs_(4)AgBiI_(8))to the highest(κ_(a/b)=0.95 W·m^(−1)·K^(−1)@Cs4NaBiCl_(4)I_(4)).Compared with the pure RP-phase halide perovskites and three-dimensional halide perovskite alloys,the two-dimensional halide perovskite introduces more phonon branches through alloying,resulting in stronger phonon branch coupling,which effectively scatters phonons and reduces thermal conductivity.Alloying can also dramatically regulate the thermal transport anisotropy of RP-phase halide perovskites,with the anisotropy ratio ranging from 1.22 to 4.13.Subsequently,analysis of the phonon transport modes in these structures revealed that the lower phonon velocity and shorter phonon lifetime were the main reasons for their low thermal conductivity.This work further reduces the lattice thermal conductivity of 2D pure RP-phase halide perovskites by alloying methods and provides a strong support for theoretical guidance by gaining insight into the interesting phonon transport phenomena in these compounds.

Recent development in SU（3） covariant baryon chiral perturbation theory

Baryon chiral perturbation theory （BChPT）, as an effective field theory of low-energy quantum chromodynamics （QCD）, has played and is still playing an important role in our understanding of non-perturbative strong-interaction phenomena. In the past two decades, inspired by the rapid progress in lattice QCD simulations and the new experimental campaign to study the strangeness sector of low-energy QCD, many efforts have been made to develop a fully covariant BChPT and to test its validity in all scenarios. These new endeavours have not only deepened our understanding of some long-standing problems, such as the power-counting-breaking problem and the convergence problem, but also resulted in theoretical tools that can be confidently applied to make robust predic- tions. Particularly, the manifestly covariant BChPT supplemented with the extended-on-mass-shell （EOMS） renormalization scheme has been shown to satisfy all analyticity and symmetry constraints and converge relatively faster compared to its non-relativistic and infrared counterparts. In this article, we provide a brief review of the fully covariant BChPT and its latest applications in the u, d, and s three-flavor sector.