Thermal transitions in metastable Cu – 68.5 at. % Co alloy.

Arc melted and drop tube processed Cu – 68.5 at. % Co alloy has been subjected to differential thermal analysis (DTA). The liquidus temperature determined from the DTA curves in the arc melt sample (1664 K) was found to be close to phase diagram estimate of 1662 K. In contrast as a result of liquid phase separation in the drop tube samples, the values obtained in the powders were much lower mainly because the compositions of the demixed phases vary from that of the parent melt. The liquidus temperature of the 850 + μm powders was 1632 K while that of the < 38 μm sieve size powder was 1616 K. This variance is due to the asymmetric nature of the metastable phase diagram of the system.

Metastable phases and macroheterogeneous composites

The way to control the interfacial reactions that processes during infiltration of macroheterogeneous composite materials is suggested. The idea is to combine the stable and metastable phases in the filler’s structure which dissolves at a different rate in the molten binder. To prove this approach, the structure and gas-abrasive wear of macroheterogeneous composite materials with Cu–20Ni–20Mn binder reinforced by Fe–(9.0–10.0)B–(0.01-0.2)C filler (in wt. %) cooled at 10–20 K/s or 103–104 K/s are studied. It is shown that the wear resistance of the investigated composite materials can be enhanced by accelerating interfacial reactions between the filler and the molten binder. Therefore, the composite materials produced from a rapidly cooled Fe–B–C filler show a higher resistance to gas-abrasive wear due to formation of Fe–Fe2(B,C) metastable eutectics in its structure. This eutectics crystallizes under metastable phase diagram due to the suppression of stable Fe2(B,C) phase formation and saturation of the rest of liquid by iron in the filler cooled at 103–104 K/s. As a result of rapid dissolution of the eutectics in the molten binder during infiltration, the strong adhesion at the interfaces of the composite materials is achieved which prevents the filler from spalling out under the impacts of abrasive.

Machine Learning the Metastable Phase Diagram of Materials

A central feature of materials synthesis is the concept of phase diagrams. Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition (i.e., state variables such as pressure, temperature and composition). Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, that may exhibit desirable properties. A phase diagram that maps these metastable phases and their thermodynamic behavior is highly desirable but currently lacking, due to the vast configurational landscape. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases of a given elemental composition and construct "metastable" phase diagrams for materials far-from-equilibrium. Using carbon, a prototypical system with a vast number of metastable phases without parent in equilibrium, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to those far-from-equilibrium (400 meV/atom). Moreover, we incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. The workflow presented here is general and broadly applicable to single and multi-component systems.

The Influence of the MRSP on the Freezing and Evaporation Processes of the Magnesium Sulfate Subtype Salt Lake Brine

We have developed a new concept, which is the mass fraction ratio of sulfate and potassium ions (MRSP), for the magnesium sulfate subtype salt lake, which is calculated using the metastable phase diagram. We also studied the trend of the MRSP values with the temperature and the influence of the MRSP values on the evaporation process. The experimental results indicated that the MRSP value showed significantly negative trend with decrease of refrigerated temperature. Moreover, when the MRSP value of the objective brine is reduced to less than or equal to the Specific Value by freezing operation, the great changes of crystal morphology and stage of K+ and SO42- will take place, which makes the sequence of salts precipitation of the freezing-evaporation different from the direct-evaporation.