Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation

Terayama, Satoshi*; Iwase, Yuki*; Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*

Computational Materials Science, 195, p.110479_1 - 110479_12, 2021/07

https://doi.org/10.1016/j.commatsci.2021.110479

Investigation of Cu diffusivity in Fe by a combination of atom probe experiments and kinetic Monte Carlo simulation

Zhao, C.*; Suzudo, Tomoaki; Toyama, Takeshi*; Nishitani, Shigeto*; Inoue, Koji*; Nagai, Yasuyoshi*

Materials Transactions, 62(7), p.929 - 934, 2021/07

https://doi.org/10.2320/matertrans.MT-M2021028

We succeeded in measuring the diffusion coefficient of Cu in Fe in a low temperature range that had not been measured so far. Since the diffusion couple, which is a general method for measuring the diffusion coefficient, can be applied only at high temperature, atom probe tomography and Cu precipitation rate theory were used in this study. The estimated diffusion coefficient was found to be more reliable than that obtained in previous studies. Therefore, it is considered that the estimation by the atom probe provided higher accuracy. Furthermore, the kinetic Monte Carlo simulation revealed that the diffusion coefficient estimated by this method tends to be slightly overestimated as the temperature decreases.

Neoclassical transport simulations with an improved model collision operator

Matsuoka, Seikichi*; Sugama, Hideo*; Idomura, Yasuhiro

Physics of Plasmas, 28(6), p.064501_1 - 064501_5, 2021/06

https://doi.org/10.1063/5.0047204

The improved model collision operator proposed by Sugama et al., which can recover the friction-flow relation of the linearized Landau collision operator, is newly implemented in a global full- f gyrokinetic simulation code, GT5D, and collisional transport simulations of a single ion species plasma in a tokamak are performed over the wide collisionality regime. The improved operator is verified to reproduce the theoretical collisional thermal diffusivity precisely in the high collisionality regime, where the friction-flow relation of higher accuracy is required than in the lower collisional regime. In addition, it is found in all collisionality regimes that the higher accuracy of the collisional thermal diffusivity and the parallel flow coefficient is obtained by the improved operator, demonstrating that collisional processes described by the linearized Landau collision operator is correctly retained.

Improved domain partitioning on tree-based mesh-refined lattice Boltzmann method

Hasegawa, Yuta; Aoki, Takayuki*; Kobayashi, Hiromichi*; Idomura, Yasuhiro; Onodera, Naoyuki

Keisan Kogaku Koenkai Rombunshu (CD-ROM), 26, 6 Pages, 2021/05

We introduce an improved domain partitioning method called "tree cutting approach" for the aerodynamics simulation code based on the lattice Boltzmann method (LBM) with the forest-of-octrees-based local mesh refinement (LMR). The conventional domain partitioning algorithm based on the space-filling curve (SFC), which is widely used in LMR, caused a costly halo data communication which became a bottleneck of our aerodynamics simulation on the GPU-based supercomputers. Our tree cutting approach adopts a hybrid domain partitioning with the coarse structured block decomposition and the SFC partitioning in each block. This hybrid approach improved the locality and the topology of the partitioned sub-domains and reduced the amount of the halo communication to one-third of the original SFC approach. The code achieved speedup on 8 GPUs, and achieved speedup at the performance of 2207 MLUPS (mega-lattice update per second) on 128 GPUs with strong scaling test.

Multi-resolution steady flow prediction with convolutional neural networks

Asahi, Yuichi; Hatayama, Sora*; Shimokawabe, Takashi*; Onodera, Naoyuki; Hasegawa, Yuta; Idomura, Yasuhiro

Keisan Kogaku Koenkai Rombunshu (CD-ROM), 26, 4 Pages, 2021/05

We develop a convolutional neural network model to predict the multi-resolution steady flow. Based on the state-of-the-art image-to-image translation model Pix2PixHD, our model can predict the high resolution flow field from the signed distance function. By patching the high resolution data, the memory requirements in our model is suppressed compared to Pix2PixHD.

Data-driven derivation of partial differential equations using neural network model

Koyamada, Koji*; Yu, L.*; Kawamura, Takuma; Konishi, Katsumi*

International Journal of Modeling, Simulation, and Scientific Computing, 12(2), p.2140001_1 - 2140001_19, 2021/04

https://doi.org/10.1142/S1793962321400018

With the improvement of sensors technologies in various fields such as fluid dynamics, meteorology, and space observation, it is an important issue to derive explanatory models using partial differential equations (PDEs) for the big data obtained from them. In this paper, we propose a technique for estimating linear PDEs with higher-order derivatives for spatiotemporally discrete point cloud data. The technique calculates the time and space derivatives from a neural network (NN) trained on the point cloud data, and estimates the derivative term of the PDE using regression analysis techniques. In the experiment, we computed the error of the estimated PDEs for various meta-parameters for the PDEs with exact solutions. As a result, we found that increasing the hierarchy of NNs to match the order of the derivative terms in the exact solution PDEs and adopting L1 regularization with LASSO as the method of regression analysis increased the accuracy of the model.

Computational study of solute effects in tungsten under irradiation

Suzudo, Tomoaki

Materials Science Forum, 1024, p.87 - 94, 2021/03

https://doi.org/10.4028/www.scientific.net/MSF.1024.87

Tungsten (W) is suitable for solid targets of spallation neutron source due to its high neutron yield. The prediction of radiation effects of W is, therefore, of importance; especially, the influence of solute elements are complex and are not clearly known to date. We discuss here the solute effects using the first principles and kinetic Monte Carlo calculations and show that rhenium (Re) and osmium (Os), which are nuclear transmutation products of W, can largely change the stability and mobility of radiation defects. Such influences of the solute elements seem to explain the unsolved mechanism of the microstructural evolution of W-based materials under irradiation.

Machine learning potentials for tobermorite minerals

Kobayashi, Keita; Nakamura, Hiroki; Yamaguchi, Akiko; Itakura, Mitsuhiro; Machida, Masahiko; Okumura, Masahiko

Computational Materials Science, 188, p.110173_1 - 110173_14, 2021/02

https://doi.org/10.1016/j.commatsci.2020.110173

no abstracts in English

Lattice Boltzmann modeling and simulation of forced-convection boiling on a cylinder

Saito, Shimpei*; De Rosis, A.*; Fei, L.*; Luo, K. H.*; Ebihara, Kenichi; Kaneko, Akiko*; Abe, Yutaka*

Physics of Fluids, 33(2), p.023307_1 - 023307_21, 2021/02

https://doi.org/10.1063/5.0032743

A Boiling phenomenon in a liquid flow field is known as forced-convection boiling. We numerically investigated the boiling system on a cylinder in a flow at a saturated condition. To deal with such a phenomenon, we developed a numerical scheme based on the pseudopotential lattice Boltzmann method. The collision was performed in the space of central moments (CMs) to enhance stability for high Reynolds numbers. Furthermore, additional terms for thermodynamic consistency were derived in a CMs framework. The effectiveness of the model was tested against some boiling processes, including nucleation, growth, and departure of a vapor bubble for high Reynolds numbers. Our model can reproduce all the boiling regimes without the artificial initial vapor phase. We found that the Nukiyama curve appears even though the focused system is the forced-convection system. Also, our simulations support experimental observations of intermittent direct solid-liquid contact even in the film-boiling regime.

Density functional theory study of solute cluster growth processes in Mg-Y-Zn LPSO alloys

Itakura, Mitsuhiro; Yamaguchi, Masatake; Egusa, Daisuke*; Abe, Eiji*

Acta Materialia, 203, p.116491_1 - 116491_9, 2021/01

https://doi.org/10.1016/j.actamat.2020.116491

Solute cluster in LPSO alloys plays a key role in their idiosyncratic plastic behavior such as kink formation and kink strengthening. Identifying the atomistic details of the cluster structure is a prerequisite for any atomistic modeling of LPSO alloys aiming for their improved strength and ductility, but there have been uncertainty about interstitial atom in the cluster. While density functional theory calculations have shown that inclusion of interstitial atom is energetically favorable, it has been unclear how the extra atom is provided, how much of the cluster have interstitial atoms, and what kind of element they are. In the present work we use density functional theory calculations to investigate the growth process of the solute cluster, specifically that of Mg-Y-Zn LPSO alloy, to determine the precise atomistic structure of solute cluster. We show that a pair of an interstitial atom and a vacancy is spontaneously created when a certain number of solute atoms are absorbed into the cluster, and all the full-grown cluster should include interstitial atom. We also show that interstitial atom is either Mg or Y atom, while Zn interstitial atom is extremely rare. These knowledge greatly simplifies atomistic modeling of solute clusters in Mg-Y-Zn alloy. Owing to the vacancies emitted from the cluster, vacancy density should be over-saturated in regions where solute clusters are growing, and the increased vacancy density accelerates cluster growth.