Charge-dependent CALPHAD analysis of defect chemistry and carrier concentration for space charge layers
Not Available
Krimmel, Samuel↗
Engineering topics
Otis, Richard
Publications and source records attributed to Otis, Richard.
Analytically differentiable metrics for phase stability
Here, in this work, a long-established but sparsely documented method of obtaining semi-analytic derivatives of thermodynamic properties with respect to equilibrium conditions is briefly reviewed and rigorously derived. This procedure is then leveraged to construct general forms of derivatives of the residual driving force, a metric for measuring phase stability used in CALPHAD model optimization, with respect to overall system and individual phase compositions. Applied examples – calculating heat capacity in the Al-Fe system, thermodynamic factors in the Nb-V-W system, and residual driving force derivatives in the Ni-Ti system – demonstrate the versatility, accuracy, and extensibility of this method. Using the developed method, residual driving force gradients can be applied directly in CALPHAD model optimizers, as well as in materials design frameworks, to identify regions of phase stability with an efficient, gradient-based approach.
36 MATERIALS SCIENCE↗
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering (SRO) in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. Here, the present work implements the MQMQA into the Python based open-source software PyCalphad for thermodynamic calculations. This endeavor facilitates the development of MQMQA-based thermodynamic database with uncertainty quantification (UQ) and propagation (UP) using the open-source software ESPEI. A new database structure based on Extensible Markup Language (XML) is proposed for ESPEI evaluation of MQMQA model parameters. Using the KF-NiF 2 , KCl-NaCl-MgCl 2 , and CaCl 2 -CaF 2 -LiCl-LiF salt systems as examples, we demonstrate the successful implementation of MQMQA in PyCalphad through thermodynamic calculations of Gibbs energy, equilibrium quadruplet fractions, and phase diagram, as well as database development with UQ and UP using ESPEI. Furthermore, as an application of the present implementation, both the LiF–TbF 3 and LiF-HoF 3 systems have been modeled by MQMQA for the first time, which are in good agreement with experiments. The present implementation hence offers an open-source capability for performing CALPHAD modeling for complex liquids with SRO using MQMQA plus a new XML database structure.
36 MATERIALS SCIENCE↗
Near-Term Ocean Worlds Subsurface Access Mission Concepts Using Radioisotope Power Systems
No abstract provided
Clement, Brian↗
A Technology Architecture for Accessing the Oceans of Icy Worlds
The icy moon oceans beckon with ingredients that potentially may harbour extant life. Beginning with the Galileo and Cassini missions, measurements have revealed the presence of global oceans under the icy crust of several moons of Jupiter and Saturn. Among those moons, Europa and Enceladus have their ocean in contact with the rocky core, providing an environment similar to the conditions existing on the terrestrial sea-floor where life has developed at hydrothermal vents Accessing these oceans presents considerable difficulty due to a number of issues including the depth and composition of the icy crust, the time needed to travel through the crust, the power needed to propel a probe, communication of scientific and engineering data though the ice and back to Earth, entry and mobility in the ocean and autonomous operations for the life of the mission. A detailed trade space study was conducted to develop a technology architecture defining a system that would access an icy moon’s ocean. To specifically bound the architecture, Jupiter’s moon Europa was chosen as the target body though the work can apply to other bodies. The current understanding of the scientific properties of the ice crust and ocean was used to guide the development. A strawman scientific payload was devised to further develop a baseline set of requirements. Beginning with a launch and trajectory that can bring a system to Europa’s orbit, a complete trade space was developed outlining the engineering systems needed to access the ocean. The architecture was divided into specific phases for i) deorbit, descent and landing, ii) surface operations, iii) ice descent and iv) ocean access. The technical maturity of each of sub-system for the phases was assessed for systems that could be developed to a maturity ready for a preliminary design in less than ten years. Integrated system parameters on power, communication capacity, and mass were developed to further define the overall system. To constrain the design, a total time in the ice, from the ice crust surface to accessing the ocean was limited to three years, and 15Km of ice was baselined with a temperature profile through the ice estimated from the scientific literature.
Sengupta, Anita↗