Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

Sodium-ion-based batteries have evolved as excellent alternatives to their lithium-ion-based counterparts due to the abundance, uniform geographical distribution and low price of Na resources. In the pursuit of sodium chemistry, recently the alluaudite framework Na2M2(SO4)(3) has been unveiled as a high-voltage sodium insertion system. In this context, the framework of density functional theory has been applied to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni). It is shown that full removal of sodium atoms from the Fe-based device is not a favorable process due to the 8% volume shrinkage. The imaginary frequencies obtained in the phonon dispersion also reflect this instability and the possible phase transition. This high volume change has not been observed in the cases of the Co- and Ni-based compounds. This is because the redox reaction assumes a different mechanism for each of the compounds investigated. For the polyanion with Fe, the removal of sodium ions induces a charge reorganization at the Fe centers. For the Mn case, the redox process induces a charge reorganization of the Mn centers with a small participation of the oxygen atoms. The Co and Ni compounds present a distinct trend with the redox reaction occurring with a strong participation of the oxygen sublattice, resulting in a very small volume change upon desodiation. Moreover, the average deintercalation potential for each of the compounds has been computed. The implications of our findings have been discussed both from the scientific perspective and in terms of technological aspects.

A characteristics study on the performance of a 2-stage light gas gun

In order to obtain an overall and systematic understanding of the performance of a two-stage light gas gun (TLGG), a numerical code to simulate the process occurring in a gun shot is advanced based on the quasi-one-dimensional unsteady equations of motion with the real gas effect,;friction and heat transfer taken into account in a characteristic formulation for both driver and propellant gas. Comparisons of projectile velocities and projectile pressures along the barrel with experimental results from JET (Joint European Tons) and with computational data got by the Lagrangian method indicate that this code can provide results with good accuracy over a wide range of gun geometry and loading conditions.

A new expression of hardening coefficients for fcc-crystal and calibration of the material constants

In order to describe the effect of latent hardening on the macro-plastic behavior of foc-crystal, a new expression for hardening coefficient is proposed in which there are 12 material constants, each having clear physical meaning. And a method of material constant calibration is suggested and used to determine the material constants of copper and aluminum crystal. The simulated load-elongation curves along various crystallographic orientations are comparable with the experimental ones.

Numerical simulation of evolution-induced catastrophe

A numerical simulation of damage evolution in a two-dimensional system of micocracks is presented. It reveals that the failure is induced by a cascade of coalescences of microcracks, and the fracture surface appears fractal. A model of evolution-induced catastrophe is introduced. The fractal dimension is found to be a function of evolution rule only. This result could qualitatively explain the correlation of fractal dimension and fracture toughness discovered in experiments.

Some theoretical aspects of the simplified Navier-Stokes(SNS) equations

This study deals with the formulation, mathematical property and physical meaning of the simplified Navier-Stokes (SNS) equations. The tensorial SNS equations proposed is the simplest in form and is applicable to flow fields with arbitrary body boundaries. The zones of influence and dependence of the SNS equations, which are of primary importance to numerical solutions, are expounded for the first time from the viewpoint of subcharacteristics. Besides, a detailed analysis of the diffusion process in flow fields shows that the diffusion effect has an influence zone globally windward and an upwind propagation greatly depressed by convection. The maximum upwind influential distance of the viscous effect and the relative importance of the viscous effect in the flow direction to that in the direction normal to the flow are represented by the Reynolds number, which illustrates the conversion of the complete Navier-Stokes (NS) equations to the SNS equations for flows with large Reynolds number.