The core philosophy of Material Genome Initiative is transition of way of new material design from traditional "try-and-error" approach to in-silico material design approach where intensive computing and material informatics are employed. It aims to effectively speed up discovery, development, production and deployment of new material two times faster as it is now. It means a culture shift of new material discovery:simulation and prediction first, followed by experiment. An integrated computational material platform that can facilitate high-throughput quantum mechanical simulations and manage simulation lifecycle data is therefore vital. This paper depicts a high throughput computational material platform and software framework, namely, MatCloud, which effectively integrates individual quantum mechanical simulation tasks, data extraction and data storage into an automatic flow in an end-to-end manner without direct human control. Especially, core data curation activities are also integrated into this flow rather than happening at post-simulation stage separately. MatCloud is demonstrated in an example of disorder binary alloy design to be valid and effective.

By introducing conductive burning process into classical deflagration-to-detonation transition (DDT) model, transition process from low speed conductive burning to convective burning to detonation was proposed. Transition process in HMX granular bed with 85% loading density was simulated. Development of conductive burning, convective burning and detonation was analyzed. In early stage combustion propagation rate is very slow. It propagates no more than 0. 2mm within 8. 16ms. After onset of convective burning, it tooks 20 ms to form a steady detonation with a velocity of 8 165 m·s^-1. Time to form detonation increases with decrease of particle diameter and ignition pressure.

Two-phase detonation of RDX particles suspended in air was numerically studied with CE/SE method.Behind leading shock front of detonation,explosive particles are accelerated and heated by the gas flow.Energy is released to support propagation of detonation wave.Dust detonation in a shock tube was numerically simulated.Distribution of physical quantity behind leading shock front was calculated.Parameters of detonation were obtained and they agree well with those in a reference.Dust detonation in a complex channel was numerically simulated.It shows that CE/SE method simulates gas-solid two-phase detonation successfully.

Threshold gain of laser mode in terahertz quantum cascade laser is calculated with finite element method. It shows that contact layer thickness and doping density have far greater impact on threshold gain than waveguide width and lasing wavelength. As thickness and density becoming smaller (greater), threshold gain of TM₁ (TM₀) mode becomes smaller. Far-field characteristics of the beam are analyzed using vector diffraction theory. The beam spot is basically elliptical. With increase of waveguide width or lasing wavelength, far-field divergence angles at x direction decrease or increase linearly. Though the contact layer thickness and doping density for TM₀ mode are different from that for TM₁, their far-field divergence angles at x direction are same. Moreover, far-field divergence angles at y direction are unaffected by waveguide width, and less affected by lasing wavelength. In terms of threshold gain and beam quality, TM₁ is more desirable than TM₀ mode.