相关论文: Melting and Pressure-Induced Amorphization of Quar…

We report an {\sl ab initio} study of pressure-induced amorphization (PIA) in zeolites, which are model systems for this phenomenon. We confirm the occurrence of low-density amorphous phases like the one reported by Greaves {\sl et al.}…

We study numerically an atomistic model which is shown to exhibit a one--step crystal--to--amorphous transition upon decompression. The amorphous phase cannot be distinguished from the one obtained by quenching from the melt. For a…

A solution for the most important problems in 3D printing technology (long print times, small build volumes and limited material properties) is proposed. Method is based on the fact that temperature of melts crystallization can be shifted…

Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible…

Freezing is a fundamental physical phenomenon that has been studied over many decades; yet the role played by surfaces in determining nucleation has remained elusive. Here we report direct computational evidence of surface induced…

In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…

We clarify the relationship between freezing, melting, and the onset of glassy dynamics in a prototypical glass-forming mixture model. Our starting point is a precise operational definition of the onset of glassiness, as expressed by the…

We study the pressure-induced structural transformation of Ge$_{136}$ clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the…

We use theory and simulations to investigate the existence of amorphous glassy states in ultrasoft colloids. We combine the hyper-netted chain approximation with mode-coupling theory to study the dynamic phase diagram of soft repulsive…

We study the shear induced fluidization of amorphous solids subjected to external loading by investigating the relaxation dynamics of the deformed states using computer simulation. A simple shear deformation is employed at constant rate to…

The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…

We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…

Results of a series of molecular dynamics simulations of cubic siliceous zeolites suggest that pressure-induced softening -- the phenomenon in which a material becomes progressively more compressible under pressure -- is likely to be a…

Glasses encode the memory of any thermo-mechanical treatment applied to them. This ability is associated to the existence of a myriad of metastable amorphous states which can be probed through different experimental pathways. It is usually…

Salt crystallization is a major cause of weathering of artworks, monuments and rocks. Damage will occur if crystals continue to grow in confinement, i.e. within the pore space of these materials generating mechanical stresses. We report on…

We discuss the microscopic mechanisms by which low-temperature amorphous states, such as ultrastable glasses, transform into equilibrium fluids, after a sudden temperature increase. Experiments suggest that this process is similar to the…

We theoretically investigate high-pressure effects on the atomic dynamics of metallic glasses. The theory predicts compression-induced rejuvenation and the resulting strain hardening that have been recently observed in metallic glasses.…

We theoretically investigate the temperature dependence of the reversible structural relaxation time and diffusion constant of metallic glasses under pressure. The compression not only changes the glassy dynamics, but also generates a…

Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the…

A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature,…