A High-Throughput Structural and Electrochemical Study of Metallic Glass Formation in Ni-Ti-Al.

On the basis of a set of machine learning predictions of glass formation in the Ni-Ti-Al system, we have undertaken a high-throughput experimental study of that system. We utilized rapid synthesis followed by high-throughput structural and electrochemical characterization. Using this dual-modality approach, we are able to better classify the amorphous portion of the library, which we found to be the portion with a full width at half maximum (fwhm) of >0.42 Å-1 for the first sharp X-ray diffraction peak. Proper phase labeling is important for future machine learning efforts. We demonstrate that the fwhm and corrosion resistance are correlated but that, while chemistry still plays a role in corrosion resistance, a large fwhm, attributed to a glassy phase, is necessary for the highest corrosion resistance.

Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments.

With more than a hundred elements in the periodic table, a large number of potential new materials exist to address the technological and societal challenges we face today; however, without some guidance, searching through this vast combinatorial space is frustratingly slow and expensive, especially for materials strongly influenced by processing. We train a machine learning (ML) model on previously reported observations, parameters from physiochemical theories, and make it synthesis method-dependent to guide high-throughput (HiTp) experiments to find a new system of metallic glasses in the Co-V-Zr ternary. Experimental observations are in good agreement with the predictions of the model, but there are quantitative discrepancies in the precise compositions predicted. We use these discrepancies to retrain the ML model. The refined model has significantly improved accuracy not only for the Co-V-Zr system but also across all other available validation data. We then use the refined model to guide the discovery of metallic glasses in two additional previously unreported ternaries. Although our approach of iterative use of ML and HiTp experiments has guided us to rapid discovery of three new glass-forming systems, it has also provided us with a quantitatively accurate, synthesis method-sensitive predictor for metallic glasses that improves performance with use and thus promises to greatly accelerate discovery of many new metallic glasses. We believe that this discovery paradigm is applicable to a wider range of materials and should prove equally powerful for other materials and properties that are synthesis path-dependent and that current physiochemical theories find challenging to predict.

Electron-band theory inspired design of magnesium-precious metal bulk metallic glasses with high thermal stability and extended ductility.

Magnesium-based bulk metallic glasses (BMGs) exhibit high specific strengths and excellent glass-forming ability compared to other metallic systems, making them suitable candidates for next-generation materials. However, current Mg-based BMGs tend to exhibit low thermal stability and are prone to structural relaxation and brittle failure. This study presents a range of new magnesium-precious metal-based BMGs from the ternary Mg-Ag-Ca, Mg-Ag-Yb, Mg-Pd-Ca and Mg-Pd-Yb alloy systems with Mg content greater than 67 at.%. These alloys were designed for high ductility by utilising atomic bond-band theory and a topological efficient atomic packing model. BMGs from the Mg-Pd-Ca alloy system exhibit high glass-forming ability with critical casting sizes of up to 3 mm in diameter, the highest glass transition temperatures (>200 °C) of any reported Mg-based BMG to date, and sustained compressive ductility. Alloys from the Mg-Pd-Yb family exhibit critical casting sizes of up to 4 mm in diameter, and the highest compressive plastic (1.59%) and total (3.78%) strain to failure of any so far reported Mg-based glass. The methods and theoretical approaches presented here demonstrate a significant step forward in the ongoing development of this extraordinary class of materials.

Quantitative in vitro assessment of Mg65 Zn30 Ca5 degradation and its effect on cell viability.

A bulk metallic glass (BMG) of composition Mg(65) Zn(30) Ca(5) was cast directly from the melt and explored as a potential bioresorbable metallic material. The in vitro degradation behavior of the amorphous alloy and its associated effects on cellular activities were assessed against pure crystalline magnesium. Biocorrosion tests using potentiodynamic polarization showed that the amorphous alloy corroded at a much slower rate than the crystalline Mg. Analysis of the exchanged media using inductively coupled plasma optical emission spectrometry revealed that the dissolution rate of Mg ions in the BMG was 446 µg/cm(2)/day, approximately half the rate of crystalline Mg (859 µg/cm(2)/day). A cytotoxicity study, using L929 murine fibroblasts, revealed that both the BMG and pure Mg are capable of supporting cellular activities. However, direct contact with the samples created regions of minimal cell growth around both amorphous and crystalline samples, and no cell attachment was observed.