Shiliang Zhang

Effects of Aspect Ratio on the Shear Band Arrangements of Zr-Based Metallic Glasses

Effects of aspect ratios of Zr-based metallic glasses on the shear band arrangements are investigated through molecular dynamics simulations and experiments. It is found that as the aspect ratio decreases, the dense multiple shear bands form, effectively depressing the formation of the penetrating shear bands, which improves plasticity and strength of metallic glass. Simulation reproduces the images of the evolution of the shear bands in metallic glass, explaining the experimental observation. It is found that as the aspect ratio decreases, shear transformation zones disperse evenly in the entire model, restraining connecting into penetrating shear bands.

Polymorphism in glassy silicon: inherited from liquid-liquid phase transition in supercooled liquid.

Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 1014 K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL).

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest λ (0.56–0.61) value among them, leading to its high superconducting critical temperature Tc (9.4 K–11.5 K), which is comparable with the 4.5 K to 13 K value of black phosphorus phase I (orthorhombic, Cmca). This is the first system in the boron phosphides which shows superconductivity from the present theoretical calculations. Our results show that pressure-induced zigzag phosphorus chain in BP exhibit higher superconducting temperature TC, opening a new route to search and design new superconductor materials with zigzag phosphorus chains.

Electronic and optical properties of rock-salt aluminum nitride obtained from first principles

We investigated the electronic and optical properties of rock-salt aluminum nitride (AlN) using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that rock-salt aluminum nitride is a wide gap indirect semiconductor. The band gap is predicted to be 5.82 eV within the screened exchange local density approximation (sX-LDA) but to be reduced to 4.23 eV for strained rock-salt AlN corresponding to the experimental lattice constant 4.24 A. The optical properties including the dielectric function, reflectivity and energy-loss function are obtained and analyzed together with some features. The pressure coefficients of the indirect band gaps at the Γ, X and L points are also calculated, with the value of the smallest indirect band gap determined as 31 meV GPa−1.

Relationship between Voronoi entropy and the viscosity of Zr36Cu64 alloy melt based on molecular dynamics

Molecular dynamics simulation is used to investigate the relationship between Voronoi entropy and viscosity for rapid solidification processing of Zr36Cu64 binary alloy melt. The simulation results at different temperatures, cooling rates, and pressures, show that Voronoi entropy is able to accurately describe the relationship of the transition between the cluster structure and the viscosity of Zr36Cu64 binary alloy melt through Voronoi polyhedron analysis. That is, the higher the degree of order of the microstructure, the lower the Voronoi entropy is and the higher the viscosity is. The simulation provides an important reference for studying metallic glass with high glass-forming ability.