Massiv-parallele und großskalige Phasenfeldsimulationen zur Untersuchung der Mikrostrukturentwicklung

The development of tailored materials with defined properties requires a deep understanding of the microstructure evolution. In the first part, the microstructure evolution during the directional solidification of ternary eutectics with a highly optimized phase-field solver in the waLBerla-framework is studied. In the second part, the microstructure evolution under the influence of pores at the grain boundaries in the final sintering stage is analyzed with the PACE3D solver

Compound droplets on fibers

Droplets on fibers have been extensively studied in the recent years. Although the equilibrium shapes of simple droplets on fibers are well established, the situation becomes more complex for compound fluidic systems. Through experimental and numerical investigations, we show herein that compound droplets can be formed on fibers and that they adopt specific geometries. We focus on the various contact lines formed at the meeting of the different phases and we study their equilibrium state. It appears that, depending on the surface tensions, the triple contact lines can remain separate or merge together and form quadruple lines. The nature of the contact lines influences the behavior of the compound droplets on fibers. Indeed, both experimental and numerical results show that, during the detachment process, depending on whether the contact lines are triple or quadruple, the characteristic length is the inner droplet radius or the fiber radius

Massiv-parallele und großskalige Phasenfeldsimulationen zur Untersuchung der Mikrostrukturentwicklung

Für maßgeschneiderte Bauteile mit definierten Eigenschaften ist ein detailliertes Verständnis der Mikrostrukturentwicklung notwendig. Im ersten Teil wird die Mikrostrukturentwicklung bei der ternären eutektischen gerichteten Erstarrung mit einem optimierten Phasenfeldlöser im massiv-parallelen waLBerla-Framework untersucht. Im zweiten Teil wird die Mikrostrukturentwicklung unter dem Einfluss von Poren an Korngrenzen während des Endstadiums des Sinterprozesses mit dem PACE3D-Löser analysiert

Data workflow to incorporate thermodynamic energies from Calphad databases into grand-potential-based phase-field models

In order to approximate Gibbs energy functions, a semi-automated framework is introduced for binary and ternary material systems, using CALPHAD databases. To generate Gibbs energy formulations by means of second-order polynomials, the framework includes a precise approach. Furthermore, an optional extensional step enables the modeling of systems in which a direct generation leads to the unsatisfactory results in the representation of the thermodynamics. Furthermore, an optional extensional step enables the modeling of systems, in which a direct generation leads to the unsatisfactory results, when representing the thermodynamics. Within this extension, the commonly generated functions are modified to satisfy the equilibrium conditions in the observed material systems, leading to a better correlation with thermodynamic databases. The generated Gibbs energy formulations are verified by recalculating the equilibrium concentrations of the phases and rebuilding the phase diagrams in the considered concentration and temperature ranges, prior to the simulation studies. For all comparisons, a close match is achieved between the results and the CALPHAD databases. As practical examples of the method, phase-field simulation studies for the directional solidification of the binary Ni–35Mo and the ternary NiAl–10Mo eutectic systems are performed. Good agreements between the simulation results and the reported theoretical and experimental studies from literature are found, which indicates the applicability of the presented approaches

A scalable and extensible checkpointing scheme for massively parallel simulations

Realistic simulations in engineering or in the materials sciences can consume enormous computing resources and thus require the use of massively parallel supercomputers. The probability of a failure increases both with the runtime and with the number of system components. For future exascale systems, it is therefore considered critical that strategies are developed to make software resilient against failures. In this article, we present a scalable, distributed, diskless, and resilient checkpointing scheme that can create and recover snapshots of a partitioned simulation domain. We demonstrate the efficiency and scalability of the checkpoint strategy for simulations with up to 40 billion computational cells executing on more than 400 billion floating point values. A checkpoint creation is shown to require only a few seconds and the new checkpointing scheme scales almost perfectly up to more than 260, 000 (218) processes. To recover from a diskless checkpoint during runtime, we realize the recovery algorithms using ULFM MPI. The checkpointing mechanism is fully integrated in a state-of-the-art high-performance multi-physics simulation framework. We demonstrate the efficiency and robustness of the method with a realistic phase-field simulation originating in the material sciences and with a lattice Boltzmann method implementation

Lustre I/O performance investigations on Hazel Hen : experiments and heuristics

With ever-increasing computational power, larger computational domains are employed and thus the data output grows as well. Writing this data to disk can become a significant part of runtime if done serially. Even if the output is done in parallel, e.g., via MPI I/O, there are many user-space parameters for tuning the performance. This paper focuses on the available parameters for the Lustre file system and the Cray MPICH implementation of MPI I/O. Experiments on the Cray XC40 Hazel Hen using a Cray Sonexion 2000 Lustre file system were conducted. In the experiments, the core count, the block size and the striping configuration were varied. Based on these parameters, heuristics for striping configuration in terms of core count and block size were determined, yielding up to a 32-fold improvement in write rate compared to the default. This corresponds to 85 GB/s of the peak bandwidth of 202.5 GB/s. The heuristics are shown to be applicable to a small test program as well as a complex application.Deutsche ForschungsgemeinschaftBundesministerium für Bildung und ForschungProjekt DEA