An Enhanced Understanding of the Powder Bed Fusion–Laser Beam Processing of Mg-Y3.9 wt%-Nd3 wt%-Zr0.5 wt% (WE43) Alloy through Thermodynamic Modeling and Experimental Characterization

Powder Bed Fusion–Laser Beam (PBF–LB) processing of magnesium (Mg) alloys is gaining increasing attention due to the possibility of producing complex biodegradable implants for improved healing of large bone defects. However, the understanding of the correlation between the PBF–LB process parameters and the microstructure formed in Mg alloys remains limited. Thus, the purpose of this study was to enhance the understanding of the effect of the PBF–LB process parameters on the microstructure of Mg alloys by investigating the applicability of computational thermodynamic modelling and verifying the results experimentally. Thus, PBF–LB process parameters were optimized for a Mg WE43 alloy (Mg-Y3.9 wt%-Nd3 wt%-Zr0.5 wt%) on a commercially available machine. Two sets of process parameters successfully produced sample densities > 99.4%. Thermodynamic computations based on the Calphad method were employed to predict the phases present in the processed material. Phases experimentally established for both processing parameters included α-Mg, Y2O3, Mg3Nd, Mg24Y5 and hcp-Zr. Phases α-Mg, Mg24Y5 and hcp-Zr were also predicted by the calculations. In conclusion, the extent of the applicability of thermodynamic modeling was shown, and the understanding of the correlation between the PBF–LB process parameters and the formed microstructure was enhanced, thus increasing the viability of the PBF–LB process for Mg alloys.

An improved method to evaluate the “Joint Oxyde-Gaine” formation in (U,Pu)O2 irradiated fuels using the GERMINAL V2 code coupled to Calphad thermodynamic computations

In this work, two different thermodynamic softwares, ANGE using the TBASE database, and OPENCALPHAD using the TAF-ID (Thermodynamics of Advanced Fuels – International Database), have been integrated into the GERMINAL V2 fuel performance code (of the PLEIADES platform) in order to evaluate the chemical state of (U, Pu)O2 fuel and fission products in sodium cooled fast reactors. A model to calculate the composition and the thickness of the “Joint-Oxyde Gaine” (JOG) fission product layer in the fuel-clad gap has been developed. Five fuel pins with a final burnup ranging between 3.8 and 13.4% FIMA (Fissions per Initial Metal Atom) have been simulated, and the calculated width of the fission product layer have been compared with post irradiation examinations. The two different thermodynamic softwares have been compared in terms of computation time and predicted fuel-to-clad gap chemistry. The main elements and phases encountered in the fission productlayer have been identified, and the impact of the changing oxygen potential has been explored.

Precipitation Hardenable High Entropy Alloy for Tooling Applications

ABSTRACTWe present a high entropy alloy (HEA) from the system Al-Co-Cr-Fe-Ni with small additions of W, Mo, Si and C which was designed to allow for precipitation hardening by annealing in the temperature range from 600 to 900 °C. The alloy development was supported by thermodynamic computations using ThermoCalc software and the specimens were produced by arc melting. The microstructure of one selected sample in as-cast and annealed conditions was analysed using SEM/EDS, SEM/EBSD and TEM. The as-cast microstructure consists of spinodally decomposed BCC dendrites enveloped by FCC+Cr23C6 eutectic. Upon annealing at 700 °C for 24 h nanoscale precipitates form within the spinodal BCC as well as from FCC. Precipitation is exquisitely uniform leading to an increase in microhardness from 415 HV0.5 in the as-cast state to 560 HV0.5 after annealing. We investigated coarsening of this microstructure using varying holding time for a constant temperature of 700 °C. The microstructure evolution during coarsening and the corresponding mechanical properties obtained from instrumented indentation experiments are presented in this work.

Thermodynamic Computations for Ion Exchange and Surface Protonation Reactions and the Implications for Acid Induced Contact Angle Evolution in Silica Rich Saline Aquifer Systems

To reduce current high concentrations of anthropogenic greenhouse gases in the atmosphere to levels stipulated by the Intergovernmental Panel on Climate Change, geological sequestration has been universally proposed. On the basis of cost analysis and global availability, deep saline aquifers are the prime targets for most proposed commercial and pilot scale projects.While the geological storage of anthropogenic carbon dioxide is expected to mitigate global warming, the technical aspects of the injection deserve to be considered for efficient injection projects. The water rock interaction phenomenon occurs due to carbonic acid generation which causes surface protonation reactions and has the potential to decrease water wettability of the system leading to enhanced water mobility and efficient gas injection. Therefore, for a saline aquifer rock with minerals capable of ion exchange reactions that consume solution protons, the wettability of such a system is likely to be preserved leading to reduced water mobility and poor gas injection. Generally, the extents to which surface protonation and ion exchange reactions occur depend on the free energy change of the reaction.In this paper, we have carried out thermodynamic computations for the free energies of surface protonation and ion exchange reactions. Based on the values of computed free energies, which show that ion exchange reactions have lower free energies, we have discussed the wettability implications for geological storage in silica rich saline aquifer systems.

STATTHERMO® – NEW SOFTWARE FOR CALCULATION OF THERMODYNAMIC FUNCTIONS

A new software StatThermo for calculation of thermodynamic functions using the molecular constants in Rigid Rotator – Harmonic Oscillator approximation has been developed. Program includes various prebuilt algorithms to calculate atom coordinates for the majority of simple compounds (with a number of atoms N ≤ 8). The developed software can make the calculation for two reference temperatures (0 or 298.15 K) and different pressures. One of the prominent features of StatThermo is taking into account the low-lying electronic levels. The software was tested on different organic and inorganic molecules and average errors was found as follows: 0.05 kJ∙mol–1 (H°(T)-H°(0)), 0.01 J∙mol–1∙K–1 (Ф°(T)), and 0.002 J∙mol–1∙K–1 (S°(T)). The program can also approximate by the polynomial the thermodynamic functions defined by user. A wide range of functional possibilities, flexible parameters of calculation, and feature of export results in the Visual Basic macro do the StatThermo powerful software for thermodynamic computations. StatThermo can connect to the MS Office and OpenOffice servers for the export of calculated data. The software can treat the Gaussian, Gamess, FireFly, Jaguar, MolPro, CFour, NWChem, ORCA, Priroda, PSI4, Q-Chem, and VASP output files. A multilingual and cross-platform support makes the StatThermo accessible for a lot of users. Forcitation:Dunaev A.M., KudinL.S. StatThermo® – new software for calculation of thermodynamic functions. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 4. P. 40-46.

Substituting of a Thermodynamic Simulation with a Metamodel in the Scope of Multiscale Modelling

A typical multiscale simulation consists of numerous fine scale models, usually one for each computational point of a coarse scale model. One of possible ways of limiting computing power requirements is replacing fine scale models with some simplified and speeded up ersatz ones. In this paper, the authors attempt to develop a metamodel, replacing direct thermodynamic computations of precipitation kinetic with an advanced approximating model. MatCalc simulator has been used for thermodynamic modelling of precipitation kinetic. Typical heat treatment of P91 steel grade was examined. Selected variables were chosen to be modelled with approximating models. Several attempts with various approximation variants (interpolation algorithms and Artificial Neural Networks) have been investigated and its comparison is included in the paper.