Nowadays density functional theory which was introduced in the mid-1960s has wide applications in material simulations. However, it is not able to deal with time-dependent problems and excited properties of materials. Time-dependent density functional theory (TDDFT) based on Runge-Gross theorem, pro...

This work briefly summarizes and reviewes the first-principles quantum mechanics calculations and simulations on the high-pressure properties of complex materials. We emphasized the applications in alloys and intermetallic compounds, materials with defects and strongly correlated electron systems. A...

With the development of computer science and technology and diagnostic techniques, molecular dynamics (MD) simulation plays an increasingly important role in the field of shock dynamics. This review presents the basic principle of MD firstly, followed by integrated algorithm, inter-atom potentials, ...

The recent atomistic simulations of plastic bonded explosive is reviewed in six aspects: the force-field, thermodynamic property, dissipation/transport property, phase transition, constitutive relation and ignition mechanism. In past decades, the structure and mechanical property of PBX are carefull...

The coherent diffraction imaging (CDI) is an ultra-high resolution imaging technique that is sensitive to the density of the material. Compared to the surface-sensitive imaging methods with ultra-high resolution, the CDI is able to probe the interior of the sample by taking advantages of hard X-rays...

Rapid crack propagation and catastrophic fragmentation frequently occur in brittle materials, such as rocks, ceramics, glass and solid explosives, under intense dynamic loading imposed by the explosion and impact. Understanding the correlation between the evolution of mesoscopic crack network and th...

Study of the dynamic plastic deformation of crystalline metals is a typical multi-scale problem, and is an assembly point of multi-scale science. Under dynamic loading, behaviors of defects at micro-scale and collective behaviors of an assembly of defects at meso-scale contribute to the complex cons...

As an important simulation tool for describing the elastoplastic deformation of anisotropic heterogeneous materials on continuum scales, crystal plasticity finite element (CPFE) modeling can effectively predict macroscopic mechanical properties of materials, thus plays a critical role in engineering...

Phase field modeling to fracture has received much attention since the beginning of this century, which exhibits an advantage in fracture propagation simulation. In this work, we compare the phase field approach to fracture with other simulation methods, and show an overview and development of phase...

In this paper, the research progress on numerical simulation of ejection phenomena at home and abroad is briefly reviewed and summarized. Firstly, the characteristics of ejection phenomena and its physical connotation are explained. Then, the molecular dynamics studies and continuum mechanics studie...

As an important structural and functional material, porous material has been widely used in the engineering fields such as filtration, catalysis, shielding and impact protection. Because of its complex physical-mechanical behavior, even with years of research, its response under extreme conditions s...

This paper focuses on the protection of debris clouds in space and the progress of the studies of Al projectile impacting on single shield and Whipple shields are discussed. The advantages and drawbacks of the widely used experimental method for launching hypervelocity projectile and numerical metho...