Improved Thermoelectric Performance of Monolayer HfS by Strain Engineering.

Strain engineering can effectively improve the energy band degeneracy of two-dimensional transition metal dichalcogenides so that they exhibit good thermoelectric properties under strain. In this work, we have studied the phonon, electronic, thermal, and thermoelectric properties of 1T-phase monolayer HfS with biaxial strain based on first-principles calculations combined with Boltzmann equations. At 0% strain, the results show that the lattice thermal conductivity of monolayer HfS is 5.

Theoretical study for anisotropic responses of the condensed-phase RDX under shock loadings.

We have performed quantum-based molecular dynamics (MD) simulations in conjunction with multiscale shock technique (MSST) to investigate the initial chemical processes and the anisotropy of shock sensitivity of the RDX under shock loading applied along the different directions. The results show that there is a difference between x (or y)-direction and z-direction in the response to a shock wave velocity of 12 km/s. It was shown that detonation temperature and pressure in the z-direction lags behind that of x-direction (or y-direction).

Effect of Mn doping on electroforming and threshold voltages of bipolar resistive switching in Al/Mn : NiO/ITO.

We investigated the bipolar resistive switching (BRS) properties of Mn-doped NiO thin films by sol-gel spin-coating. As the Mn doping concentration increased, lattice constant, grain size and band gap were found to decrease simultaneously. Moreover, the electroforming voltages and threshold voltages were gradually reduced.

Shock response of condensed-phase RDX: molecular dynamics simulations in conjunction with the MSST method.

We have performed molecular dynamics simulations in conjunction with the multiscale shock technique (MSST) to study the initial chemical processes of condensed-phase RDX under various shock velocities (8 km s, 10 km s and 11 km s). A self-consistent charge density functional tight-binding (SCC-DFTB) method was used. We find that the N-NO bond dissociation is the primary pathway for RDX with the NO groups facing (group 1) the shock, whereas the C-N bond scission is the dominant primary channel for RDX with the NO groups facing away from (group 2) the shock.

Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K₈Si under High Pressure.

For a further understanding of the phase transitions mechanism in type-I silicon clathrates K₈Si, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K₈Si was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given.

Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique.

The electronic structure and initial decomposition in high explosive HMX under conditions of shock loading are examined. The simulation is performed using quantum molecular dynamics in conjunction with multi-scale shock technique (MSST). A self-consistent charge density-functional tight-binding (SCC-DFTB) method is adapted.

Anisotropic responses and initial decomposition of condensed-phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique.

Molecular dynamics simulations in conjunction with multiscale shock technique (MSST) are performed to study the initial chemical processes and the anisotropy of shock sensitivity of the condensed-phase HMX under shock loadings applied along the a, b, and c lattice vectors. A self-consistent charge density-functional tight-binding (SCC-DFTB) method was employed. Our results show that there is a difference between lattice vector a (or c) and lattice vector b in the response to a shock wave velocity of 11 km/s, which is investigated through reaction temperature and relative sliding rate between adjacent slipping planes.

Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations.

We have performed quantum-based multiscale simulations to study the initial chemical processes of condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under shock wave loading. A self-consistent charge density-functional tight-binding (SCC-DFTB) method was employed. The results show that the initial decomposition of shocked HMX is triggered by the N-NO(2) bond breaking under the low velocity impact (8 km/s).