The Effect of Phase Separation on the Mechanical Behavior of the Co-Cr-Cu-Fe-Ni High-Entropy Alloy.

Phase separation phenomena in high-entropy alloys (HEAs) have attracted much attention since their discovery, but little attention has been given to the dynamics of the deformation mechanism of this kind of HEA during uniaxial tension, which limits their widespread and practical utility. In this work, molecular dynamics simulation was used to study the effect of phase separation on the mechanical properties of an HEA under uniaxial tensile loading. Moreover, the associated deformation behavior of the Co-Cr-Cu-Fe-Ni HEA was investigated at the nanoscale. Models with Cu-rich grain boundaries or grains were constructed. The results showed that Cu-rich grain boundaries or grains lowered the strength of the Co-Cr-Cu-Fe-Ni HEA, and Cu-rich grain boundaries significantly reduced ductility. This change of mechanical properties was closely associated with a deformation behavior. Furthermore, the deformation behavior was affected by the critical resolved shear stress of Cu-rich and Cu-depleted regions and the uneven stress distribution caused by phase separation. In addition, dislocation slipping and grain boundary sliding were the main mechanisms of plastic deformation in the Co-Cr-Cu-Fe-Ni HEA.

Plastic Deformation of Pressured Metallic Glass.

Although pressured metallic glass (MG) has been reported in the literature; there are few studies focusing on pressure effects on the structure; dynamics and its plastic deformation. In this paper; we report on and characterize; via molecular dynamics simulation, the structure and dynamics heterogeneity of pressured MGs, and explore a causal link between local structures and plastic deformation mechanism of pressured glass. The results exhibit that the dynamical heterogeneity of metallic liquid is more pronounced at high pressure, while the MGs were less fragile after the release of external pressure, reflected by the non-Gaussian parameter (NGP). High pressure glass shows better plastic deformation; and the local strain zone distributed more uniformly than of in normal glass. Further research indicates that although the number of icosahedrons in pressured glass was much larger than that in normal glass, while the interpenetrating connections of icosahedra (ICOI) exhibited spatial correlations were rather poor; In addition, the number of 'fast' atoms indexed by the atoms' moving distance is larger than that in normal glass; leading to the sharp decreasing in number of icosahedrons during deformation. An uniform distribution of 'fast' atoms also contributed to better plastic deformation ability in the pressured glass. These findings may suggest a link between the deformation and destruction of icosahedra with short-range order.

Local melting to design strong and plastically deformable bulk metallic glass composites.

Recently, CuZr-based bulk metallic glass (BMG) composites reinforced by the TRIP (transformation-induced plasticity) effect have been explored in attempt to accomplish an optimal of trade-off between strength and ductility. However, the design of such BMG composites with advanced mechanical properties still remains a big challenge for materials engineering. In this work, we proposed a technique of instantaneously and locally arc-melting BMG plate to artificially induce the precipitation of B2 crystals in the glassy matrix and then to tune mechanical properties. Through adjusting local melting process parameters (i.e. input powers, local melting positions, and distances between the electrode and amorphous plate), the size, volume fraction, and distribution of B2 crystals were well tailored and the corresponding formation mechanism was clearly clarified. The resultant BMG composites exhibit large compressive plasticity and high strength together with obvious work-hardening ability. This compelling approach could be of great significance for the steady development of metastable CuZr-based alloys with excellent mechanical properties.

Vitrification and crystallization of metallic liquid under pressures.

Using molecular dynamics simulation with the embedded atom method, the structural properties of liquid NiAl in a pressure range of 0-20 GPa are investigated with a quenching rate of 2 K ps(-1). Not only is vitrification of liquid at low temperature detected, but also crystallization by change of average atomic volume as a function of temperature. Convincing evidence is presented that the applied pressure strongly affects the vitrification and crystallization of metallic liquid. The simulated glass transition temperature T(g) increases with pressure by 38.4 K GPa(-1) within the range 0-10 GPa, while external pressure induces crystallization of metallic liquid within the pressure range 10-20 GPa, and the crystallization temperature T(c) increases with a slope of 6.4 K GPa(-1). Therefore, the critical pressure for the formation of metallic glass at this cooling rate is estimated to be 10 GPa. The competition between the densification and the suppression of atomic diffusion in the liquid by pressure is able to explain the vitrification and crystallization behaviours of the liquid. Our present work provides a possible guidance for an experiment to study the pressure effect on the glass transition and crystallization process in metallic liquid.

Correlation between structural heterogeneity and plastic deformation for phase separating FeCu metallic glasses.

Unlike crystalline metals, the plastic deformation of metallic glasses (MGs) involves a competition between disordering and structural relaxation ordering, which is not well understood, yet. Molecular dynamics (MD) simulations were performed to investigate the evolutions of strain localizations, short-range order (SRO) as well as the free volume in the glass during compressive deformation of Fe50Cu50 MGs with different degrees of phase separation. Our findings indicate that the free volume in the phase separating MGs decreases while the shear strain localizations increase with increasing degree of phase separation. Cu-centered clusters show higher potential energies and Voronoi volumes, and bear larger local shear strains. On the other hand, Fe-centered pentagon-rich clusters in Cu-rich regions seem to play an important role to resist the shear transformation. The dilatation or annihilation of Voronoi volumes is due to the competition between ordering via structural relaxation and shear stress-induced deformation. The present study could provide a better understanding of the relationship between the structural inhomogeneity and the deformation of MGs.