An Effective Strategy to Maintain the CALPHAD Atomic Mobility Database of Multicomponent Systems and Its Application to Hcp Mg–Al–Zn–Sn Alloys

In this paper, a general and effective strategy was first developed to maintain the CALPHAD atomic mobility database of multicomponent systems, based on the pragmatic numerical method and freely accessible HitDIC software, and then applied to update the atomic mobility descriptions of the hcp Mg–Al–Zn, Mg–Al–Sn, and Mg–Al–Zn–Sn systems. A set of the self-consistent atomic mobility database of the hcp Mg–Al–Zn–Sn system was established following the new strategy presented. A comprehensive comparison between the model-predicted composition–distance profiles/inter-diffusivities in the hcp Mg–Al–Zn, Mg–Al–Sn, and Mg–Al–Zn–Sn systems from the presently updated atomic mobilities and those from the previous ones that used the traditional method indicated that significant improvement can be achieved utilizing the new strategy, especially in the cases with sufficient experimental composition–distance profiles and/or in higher-order systems. Furthermore, it is anticipated that the proposed strategy can serve as a standard for maintaining the CALPHAD atomic mobility database in different multicomponent systems.

Pedestrian Deaths During the COVID-19 Pandemic

The COVID pandemic provides a natural experiment examining how a 50–60% reduction in pedestrian activity might lead to a reduction in pedestrian deaths. We assessed whether the reduction in pedestrian deaths was proportional to a one-to-one matching presumed in statistics correlating mobility with fatality. The primary analysis examined New York (largest city in US), and the validation analysis examined Toronto (largest city in Canada). We identified pedestrian activity in each location from the Apple Mobility database, normalized to the baseline in January 2020. We calculated monthly pedestrian deaths from the Vision Zero database in each city with baseline data from 3 prior years. We found a large initial reduction in pedestrian deaths during the lockdown in New York that was transient and not statistically significant during the summer and autumn despite sustained reductions in pedestrian activity. Similarly, we found a large initial reduction in pedestrian deaths during the lockdown in Toronto that was transient and not sustained. Together, these data suggest the substantial reductions in pedestrian activity during the COVID pandemic have no simple correlation with pedestrian fatality counts in the same locations. An awareness of this finding emphasizes the role of unmeasured modifiable individual factors beyond pedestrian infrastructure or other structural contributors.

Automation of diffusion database development in multicomponent alloys from large number of experimental composition profiles

Nowadays, the urgency for the high-quality interdiffusion coefficients and atomic mobilities with quantified uncertainties in multicomponent/multi-principal element alloys, which are indispensable for comprehensive understanding of the diffusion-controlled processes during their preparation and service periods, is merging as a momentous trending in materials community. However, the traditional exploration approach for database development relies heavily on expertize and labor-intensive computation, and is thus intractable for complex systems. In this paper, we augmented the HitDIC (high-throughput determination of interdiffusion coefficients, https://hitdic.com) software into a computation framework for automatic and efficient extraction of interdiffusion coefficients and development of atomic mobility database directly from large number of experimental composition profiles. Such an efficient framework proceeds in a workflow of automation concerning techniques of data-cleaning, feature engineering, regularization, uncertainty quantification and parallelism, for sake of agilely establishing high-quality kinetic database for target alloy. Demonstration of the developed infrastructures was finally conducted in fcc CoCrFeMnNi high-entropy alloys with a dataset of 170 diffusion couples and 34,000 composition points for verifying their reliability and efficiency. Thorough investigation over the obtained kinetic descriptions indicated that the sluggish diffusion is merely unilateral interpretation over specific composition and temperature ranges affiliated to limited dataset. It is inferred that data-mining over large number of experimental data with the combinatorial infrastructures are superior to reveal extremely complex composition- and temperature-dependent thermal–physical properties.

Development of CALPHAD database for both Ti- and TiAl-based alloys

Phase diagram calculations and phase transformation simulations have been widely employed to materials design and process optimization. Recent development of a 27-element thermodynamic database (TCTI2) together with a compatible mobility database (MOBTI3) for Tiand TiAl-based alloys is reported. The TCTI2 database has been developed in a systematic way in order to cope with the complexity in phase relations and phase transformations in both conventional Ti-based and newly emerging TiAl-based alloys. It can be used with Thermo-Calc and the add-on Diffusion Module (DICTRA) and Precipitation Module (TC-PRISMA) for calculations of multi-component alloys. Feasible calculations are ranging from the traditional stable and metastable phase equilibria (β-transus temperature, evolution of phase fractions vs. temperature, martensitic temperature, etc.) to some thermophysical properties (density, thermal expansion, etc.). Using a combination of TCTI2 and MOBTI3, one can simulate diffusion-controlled phase transformation and precipitation kinetics. The intermetallic TiAl-based alloys are known for their own complexities and the present modeling for α2-Ti3Al and γ-TiAl based alloys will be discussed. Typical calculated examples for various properties in titanium alloys are presented with the emphasis on validation against experimental observations in multi-component commercial alloys. This database is expected to efficiently support further development of Ti- and TiAl-based alloys, as well as to promote process simulations with accurate prerequisites.

Diffusivities and Atomic Mobilities in bcc Ti-Mo-Zr Alloys

β-type (with bcc structure) titanium alloys have been widely used as artificial implants in the medical field due to their favorable properties. Among them, Ti-Mo alloy attracted numerous interests as metallic biomaterials. Understanding of kinetic characteristics of Ti alloys is critical to understand and manipulate the phase transformation and microstructure evolution during homogenization and precipitation. In this work, diffusion couple technique was employed to investigate the diffusion behaviors in bcc Ti-Mo-Zr alloys. The diffusion couples were prepared and annealed at 1373 K for 72 h and 1473 K for 48 h, respectively. The composition-distance profiles were obtained via electron probe micro-analysis (EPMA). The chemical diffusion coefficients and impurity diffusion coefficients were extracted via the Whittle-Green method and Hall method. The obtained diffusion coefficients were assessed to develop a self-consistent atomic mobility database of bcc phase in Ti-Mo-Zr system. The calculated diffusion coefficients were compared with the experimental results. They showed good agreement. Simulations were implemented by Dictra Module in Thermo-Calc software. The predicted composition-distance profiles, inter-diffusion flux, and diffusion paths are consistent with experimental data, confirming the accuracy of the database.

Kinetic Simulations of Diffusion-Controlled Phase Transformations in Cu-Based Alloys

In this chapter, we present computational kinetics of diffusion-controlled phase transformations in Cu-based alloys, which becomes possible only most recently due to the establishment of the first atomic mobility database (MOBCU) for copper alloys. This database consists of 29 elements including most common ones for industrial copper alloys. It contains descriptions for both the liquid and Fcc_A1 phases. The database was developed through a hybrid CALPHAD approach based on experiments, first-principles calculations, and empirical rules. We demonstrate that by coupling the created mobility database with the existing compatible thermodynamic database (TCCU), all kinds of diffusivities in both solid and liquid solution phases in Cu-based alloys can be readily calculated. Furthermore, we have applied the combination of MOBCU and TCCU to simulate diffusion-controlled phenomena, such as solidification, nucleation, growth, and coarsening of precipitates by using the kinetic modules (DICTRA and TC-PRISMA) in the Thermo-Calc software package. Many examples of simulations for different alloys are shown and compared with experimental observations. The remarkable agreements between calculation and experimental results suggest that the atomic mobilities for Cu-based alloys have been satisfactorily described. This newly developed mobility database is expected to be continuously improved and extended in future and will provide fundamental kinetic data for computer-aided design of copper base alloys.