In molecular dynamics simulations, the local stress state in the shear band is examined in six different model metallic glasses and one amorphous Si system (also has been perceived as a metallic glass analog) under different loading conditions. For all but the FeP and the amorphous Si systems, the running shear band (RSB) exhibits a liquid-like hydrostatic plus shear stress state. Our results suggest that the liquid feature of a RSB is not due to temperature rise or plastic confinement but due to the disorder driven by flow, which can be offset by strong directionality in bonding, phase segregation, or aging. The knowledge of the liquid-like stress state can be conveniently utilized in experiments to infer the local stress state of the RSB from the global tensile stress for metallic glasses.

Bulk metallic glasses (BMGs) exhibit high yield strength but little tensile ductility. For this class of materials, damage tolerance is a key mechanical design parameter needed for their engineering use. Recently we have discovered a correlation between the local structural characteristics in the glass and the propensity for shear transformations. Based on the dependence of glass structure on alloy composition, zirconium (Zr)-rich Zr–titanium (Ti)–copper (Cu)–aluminum (Al) compositions are predicted to be more prone to spread-out plastic deformation and hence profuse shear banding. This structural perspective has guided us to locate a Zr61Ti2Cu25Al12 (ZT1) BMG that exhibits a record-breaking fracture toughness, on par with the palladium (Pd)-based BMG recently developed at Caltech. At the same time, the new BMG consists of common metals and has robust glass-forming ability. Interestingly, the ZT1 BMG derives its high toughness from its high propensity for crack deflection and local loading-mode change (from mode I to substantially mode II) at the crack tip due to extensive shear band interactions. A crack-resistance curve (R-curve) has been obtained following American Society for Testing and Materials (ASTM) standards, employing both “single-specimen” and “multiple-specimen” techniques as well as fatigue precracked specimens. The combination of high strength and fracture toughness places ZT1 atop all engineering metallic alloys in the strength–toughness Ashby diagram, pushing the envelop accessible to a structural material in terms of its damage tolerance.

Metallurgy is one of the oldest sciences. Its history can be traced back to 6000 BCE with the discovery of Gold, and each new discovery — Copper, Silver, Lead, Tin, Iron and Mercury — marked the beginning of a new era of civilization. Currently there are 86 known metals, but until the end of the 17th century, only 12 of these were known. Steel (Fe–C alloy) was discovered in the 11th century BCE; however, it took until 1709 CE before we mastered the smelting of pig-iron by using coke instead of charcoal and started the industrial revolution. The metallurgy of nowadays is mainly about discovering better materials with superior properties to fulfil the increasing demand of the global market. Promising are the Glassy Metals or Bulk Metallic Glasses (BMGs) — discovered at first in the late 50s at the California Institute of Technology — which are several times stronger than the best industrial steels and 10-times springier. The unusual structure that lacks crystalline grains makes BMGs so promising. They have a liquid-like structure that means they melt at lower temperatures, can be moulded nearly as easily as plastics, and can be shaped into features just 10 nm across. The best BMG formers are based on Zr, Pd, Pt, Ca, Au and, recently discovered, also Fe. They have typically three to five components with large atomic size mismatch and a composition close to a deep eutectic. Packing in such liquids is very dense, with a low content of free volume, resulting in viscosities that are several orders of magnitude higher than in pure metal melts.

Large quasicrystals up to ∼10 μm in size with a volume fraction of ∼30% have been identified in a nitrogen gas-atomized marginal glass-forming alloy Al85Ni5Y6Co2Fe2 by detailed transmission electron microscopy. The formation of the large quasicrystal (Q) phase is discussed through the configuration of the valence electrons of its constituent elements, and the thermodynamic and kinetic factors associated with the solidification of this marginal glass-forming alloy during gas atomization. The finding leads to an important inference that marginal glass-forming alloys could be ideal systems for the formation of bulk quasicrystals under appropriate kinetic conditions. The Q phase is stable up to ∼500 °C and decomposes thereafter. The activation energy for the decomposition of the Q phase is similar to the self-diffusion of Al. Two new intermetallic phases associated with the formation and decomposition of the Q phase have also been identified and characterized.

X-ray absorption spectroscopy has been applied to probe the local structure of FeSc nanostructured amorphous solids around Sc atoms. At the Sc K-edge, the Fe90Sc10 nanoglass is characterized by a very short range order (EXAFS oscillations are only present up to k = 8 Å-1). A drastic difference in the phase and the amplitude of the nanoglass EXAFS signal compared to the amorphous ribbon indicating a different local structure around Sc atoms in both structures is observed. In addition, the changes in the local structure around Sc atoms are more significant than around Fe atoms.

The fragility of materials should be related to a local structure formed in supercooled liquid states. Especially, in the cases of metallic glasses, the icosahedral order formation is considered to play an important role. To clarify the relation between the local structure formation and the relaxation behavior (or fragility) in the supercooled liquid states of metallic glasses, molecular dynamics simulations were performed for a simple model of binary alloys, in which we can change the atomic size ratio. From the simulation results, we found that the icosahedral clusters exist in supercooled liquid states and form a medium-range network structure in strongly supercooled regime near the glass transition as well as in the glassy states. We also found that the number density of the clusters increases as the atomic size difference increases. Consequently, the calculated fragility parameter takes a lower value in a system with larger atomic size difference due to the richness of the icosahedral clusters.

The maximum value at equilibrium of the relaxed enthalpy of some glasses is viewed as alinear function of the annealing temperature from the Kauzmann temperatureTK up to a vitreous transition temperature T*g which is not time dependent. The frozen enthalpy and entropy at T*gare determined from the specific heat difference between glass andundercooled melt which is constant between TKandT*g. The Gibbs free energy change at T*g is equal to zero. The vitreous transition is a thermodynamic transitionwithout latent heat. A model is used to describe this phenomenon. A volume energy saving εv equivalent to a complementary Laplace pressure has beenadded to the classical Gibbs free energy change for a crystal formation in a melt. Thereis a change of the Vogel–Fulcher–Tammann (VFT) temperature at T*g corresponding to a decrease of the free volume disappearancetemperature. Scaling laws linking the crystal homogeneous nucleation temperatures to T*g are used to predict the two VFT temperatures, the thermodynamic vitreoustransition induced by vitreous (super)-clusters and the frozen enthalpy and entropy at T*g only knowing T*g, the melting temperature Tmand the fusion heat ΔHm of any fragileglass-forming melt.

The mechanical alloying method was used to synthesize a single glassy phase of Co65Ti20W15 alloy powders, using a high-energy ball mill. The glass transition temperature of the end-product, which was obtained after 173 ks of milling time, lies at 786 K, whereas the crystallization takes place at 878 K through a single sharp exothermic peak with an enthalpy change of crystallization of −4.37 kJ/mol. The reduced glass transition temperature was found to be 0.51. This glassy alloy powders exhibit a very large supercooled liquid region (92 K) for a ternary metallic system. The spark plasma sintering method was used to consolidate the glassy powders under an argon gas atmosphere at 843 K with a pressure of 19.6–38.2 MPa. The sample that was consolidated within 180 s maintains its chemically homogeneous glassy structure with a relative density of above 99.6%. Neither the supercooled liquid region nor crystallization temperature was affected by such a rapid consolidation procedure. Thus, the thermal stability of the bulk glassy sample is almost identical with the original glassy powders. The Vickers microhardness of the bulk glassy Co65Ti20W15 reveals high values, ranging between 8.69 and 8.83 GPa. The fabricated bulk glassy alloy shows high compressive strength of 2.44 GPa with a Young’s modulus of 176.81 GPa. Neither yielding stress, nor plastic strain could be detected for this glassy alloy, which its elastic strain is 1.33%.

We report the formation of microstructure- and property-controllable Nd60Al10Ni10Cu20−xFex (0 ≤ x ≤ 20) alloys by varying the content of Fe element. The microstructure of the Nd-based alloy can be changed progressively from a full glassy state into a composite state with nanocrystalline particles in the glassy matrix and, finally, into a nanostructured state, accompanied by variation in magnetic property gradually from paramagnetic to hard magnetic. The role of Fe addition in the control of microstructure and magnetic property is clarified. We expect that the results would have implication in the development of the microstructure- and property-controllable functional materials for various applications.

A new Mg-based bulk amorphous alloy (i.e., Mg65Cu25Gd10) has successfully been developed by Men and Kim [H. Men and D.H. Kim, J. Mater. Res. 18, 1502 (2003)]. They showed that this alloy exhibits significantly improved glass-forming ability (GFA) in comparison with Mg65Cu25Y10 alloy. However, this improved GFA cannot be indicated by the supercooled liquid region ΔT and the reduced glass-transition temperature Trg. As shown in the current comment, the new parameter γ, Tx/(Tg + Tl) defined in our recent papers [Z.P. Lu and C.T. Liu, Acta Mater. 50, 3501 (2002); Z.P. Lu and C.T. Liu, Phys. Rev. Lett. 91, 115505 (2003)] can well gauge GFA for bulk metallic glasses, including the current Mg-based alloys.

Liquid and amorphous metallic systems have proven difficult to model. Some efforts have relied on the use of parameterized classical potentials of the Lennard-Jones type or geometric hard sphere simulations, but first principles approaches have been rarely used. Clearly a knowledge of atomic structures is paramount for calculating physical properties. In this work we apply our recently developed ab initio DFT approach (A. A. Valladares et al., Eur. Phys. J. 22 (2001) 443) for the generation of amorphous semiconducting materials, to amorphize aluminum and an aluminum-nitrogen alloy. We report radial distribution functions (RDFs) and specific atomic structures of periodic amorphous/liquid cubic supercells of 108 atoms with a volume of (12.1485 Å)3, generated using the Harris functional.