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Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu

津川 聖人*; 早川 頌*; 岩瀬 祐樹*; 沖田 泰良*; 鈴木 克幸*; 板倉 充洋; 愛知 正温*

Computational Materials Science, 210, p.111450_1 - 111450_9, 2022/07

Precipitation strengthening has been utilized to improve the properties of metallic materials so far. Since interactions between precipitates and dislocations are micro-mechanisms responsible for this phenomenon, a molecular dynamics (MD) simulation is a powerful tool for quantifying this phenomenon. In this study, we introduced a method to simulate a rigid and impenetrable precipitate against a direct contact with a dislocation using a single interatomic potential representing the bulk material. The total force exerted on all atoms in the precipitate region was divided by the number of atoms in the region. This average force was then applied to each atom in the region to simulate one super particle that moved depending on the total force exerted by the matrix atoms on the precipitate atoms. We used MD simulations to quantify the interaction of a precipitate with an edge dislocation. After the dislocation overcame the precipitate, an Orowan loop was formed along the outer circumference of the precipitate. The energy of the loop was 2.1 $$pm$$ 0.1 eV/b, which was higher than that obtained using the elasticity. The hardening caused by the precipitate was larger than that caused by voids of the same size. The proposed method can be applied to simulate interactions of precipitates with dislocations in any type of metallic material, especially when a dislocation bypasses a precipitate without changing its structure, except when a strong repulsive force acts between them.



長谷川 雄太; 小野寺 直幸; 朝比 祐一; 井戸村 泰宏

計算工学講演会論文集(CD-ROM), 27, 4 Pages, 2022/06

局所アンサンブル変換カルマンフィルタ(LETKF)および格子ボルツマン法(LBM)を用いたアンサンブルデータ同化のGPU実装を行った。D2Q9 LBMによる二次元等方性乱流を対象として、最大32アンサンブルで性能測定を行った。LETKFの計算コストは、8アンサンブルまででLBMと同程度であり、それ以上の大アンサンブル数においてはLBMよりも高くなった。32アンサンブルにおいて、1同化サイクルあたりの所要時間はLBMで5.39ms、LETKFで28.3msであった。これらの結果から、3次元LBMの実用計算に本手法を適用するためにはLETKFの更なる高速化が必要であることが示唆される。



杉原 健太; 小野寺 直幸; 井戸村 泰宏; 山下 晋

計算工学講演会論文集(CD-ROM), 27, 5 Pages, 2022/06



Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials; Case study of thorium dioxide

小林 恵太; 奥村 雅彦; 中村 博樹; 板倉 充洋; 町田 昌彦; Cooper, M. W. D.*

Scientific Reports (Internet), 12(1), p.9808_1 - 9808_11, 2022/06



Fourier interpolation method in phase space of Hamiltonian systems

佐々 成正

Journal of the Physical Society of Japan, 91(5), p.054001_1 - 054001_8, 2022/05

The validity of the interpolation method in the phase space is investigated in symplectic time integration of Hamiltonian systems. Theoretically, we show that the orbit of the interpolated point in the phase space coincides with the true orbit defined by Hamilton's equations of motion under restricted conditions using the discrete Fourier interpolation method. Even under general conditions, the interpolated point in the phase space evolves close to the true orbit. We conduct numerical simulations to demonstrate that our interpolation method, which approximates the true orbit, has sufficient numerical accuracy under general conditions.


Structures of liquid and aqueous water isotopologues at ambient temperature from ${it ab initio}$ path integral simulations

Thomsen, B.; 志賀 基之

Physical Chemistry Chemical Physics, 24(18), p.10851 - 10859, 2022/05

The heavy hydrogen isotopes D and T are found in trace amounts in water, and they can when their concentration rises play an intricate role in modulating the physical properties of the liquid. We present an analysis of the microscopic structures of ambient light water (H$$_2$$O(l)), heavy water(D$$_2$$O(l)), T$$_2$$O(l), HDO(aq) and HTO(aq) studied by ${it ab initio}$ path integral molecular dynamics (PIMD). Unlike previous ${it ab initio}$ PIMD investigations of H$$_2$$O(l) and D$$_2$$O(l) [Chen et al., Phys. Rev. Lett., 2003, 91, 215503] [Machida et al., J. Chem. Phys., 2017, 148, 102324] we do find that D$$_2$$O(l) is more structured than H$$_2$$O(l), as is predicted by experiment. The agreement between experiment and our simulation for H$$_2$$O(l) and D$$_2$$O(l) allows us to accurately predict intra- and intermolecular structures of T$$_2$$O(l) HDO(aq) and HTO(aq). T$$_2$$O(l) is found to have a similar intermolecular structure to that of D$$_2$$O(l), while the intramolecular structure is more compact, giving rise to a smaller dipole moment that that if H$$_2$$O(l) and D$$_2$$O(l). For the mixed isotope species, HDO(aq) and HTO(aq), we find smaller dipole moments and less hydrogen bonds when compared with the pure species H$$_2$$O and D$$_2$$O. We can attribute this effect to the relative compactness of the mixed isotope species, which results in a lower dipole moment when compared to that of the pure species.


水素ぜい化の評価・解析法; 3.水素昇温脱離曲線の数値シミュレーションに基づく解釈

海老原 健一

材料, 71(5), p.481 - 487, 2022/05



${it In situ}$ TEM observation and MD simulation of frank partial dislocation climbing in Al-Cu alloy

Chen, J.*; 吉田 健太*; 鈴土 知明; 嶋田 雄介*; 井上 耕治*; 今野 豊彦*; 永井 康介*

Materials Transactions, 63(4), p.468 - 474, 2022/04



Molecular dynamics study of phosphorus migration in $$Sigma$$3(111) and $$Sigma$$5(0-13) grain boundaries of $$alpha$$-iron

海老原 健一; 鈴土 知明

Metals, 12(4), p.662_1 - 662_10, 2022/04

鉄鋼中のリン原子は、熱や照射の効果によって粒界に集まり粒界脆化を引き起こす。そのため、さまざまな温度及び照射条件での粒界におけるリン偏析の数値的予測は、脆化の防止に対して重要である。$$alpha$$鉄における粒界リン偏析のモデルを開発するため、本研究では、2種類の対称傾角粒界($$Sigma$$3[1-10](111), $$Sigma$$5[100](0-13)粒界)におけるリン原子の移動を分子動力学シミュレーションを使って考察した。その結果、$$Sigma$$3[1-10](111)粒界では、リン原子は主に格子間原子状態で三次元的に移動し、$$Sigma$$5[100](0-13)粒界では、主に空孔との位置交換で一次元的に移動することが分かった。さらに、リン原子及び空孔の粒界からのデトラップについても調査した。


radioactivedecay; A Python package for radioactive decay calculations

Malins, A.; Lemoine, T.*

Journal of Open Source Software (Internet), 7(71), p.3318_1 - 3318_6, 2022/03

radioactivedecay is a Python package for radioactive decay modelling. It contains functions to fetch decay data, define inventories of nuclides and perform decay calculations. The default nuclear decay dataset supplied with radioactivedecay is based on ICRP Publication 107, which covers 1252 radioisotopes of 97 elements. The code calculates an analytical solution to a matrix form of the decay chain differential equations using double or higher precision numerical operations. There are visualization functions for drawing decay chain diagrams and plotting activity decay curves.


Modeling changes in the second harmonic generation of ultrasonic waves having wavelengths beyond the length scale of conventional molecular dynamics

森 承宇*; 松田 那由多*; 沖田 泰良*; 愛知 正温*; 板倉 充洋; 鈴木 克幸*

Materialia, 21, p.101371_1 - 101371_6, 2022/03

The nonlinear ultrasonic (NLU) technique is a nondestructive method for detecting nanostructure in crystalline materials. In this study, a method was developed to quantify the changes in NLU signals associated with nanostructure using molecular dynamics (MD). A nonreflective boundary, which reduces the computational cost to the first power of the wavelength, was used to achieve this. This method is distinct from previous studies using a conventional MD, for which the computational cost is proportional to the square of the wavelength. The nonreflective boundary eliminates the influence of reflected waves at the detection position by setting a buffer region at the end of the simulation cell opposite from the wave source, and periodically resetting the displacements and velocities of all atoms in this region. This method allows the introduction of elastic waves with wavelengths longer than the cell size, and only an extension of time is required, according to the extension of the wavelength, without increasing the cell size. Hence, it is possible to extend the NLU wavelength by approximately four orders of magnitude, which approaches the wavelengths used for inspections and, thus, to use MD to simulate the changes in the NLU signals induced by nanostructure. The NLU signal values obtained by the two methods were in good agreement for a perfect Fe crystal and a Fe crystal containing 1% monovacancies. No significant frequency dependence of the acoustic nonlinearity parameter was found at 0 K. This method will contribute to the development of an inspection technique based on scientific principles.


福島第一原発港湾から流出したトリチウム量の経時変化の推定; 流出量変化の要因分析と福島事故前後の日本および世界の原子力施設との排出量比較

町田 昌彦; 岩田 亜矢子; 山田 進; 乙坂 重嘉*; 小林 卓也; 船坂 英之*; 森田 貴己*

日本原子力学会和文論文誌, 21(1), p.33 - 49, 2022/03



Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops

沖田 泰良*; 寺山 怜志*; 津川 聖人*; 小林 恵太; 奥村 雅彦; 板倉 充洋; 鈴木 克幸*

Computational Materials Science, 202, p.110865_1 - 110865_9, 2022/02

In this study, a Neural Network Potential (NNP) using an Artificial Neural Network (ANN) was developed for Zr, which is used as fuel cladding material in light water reactors. The reference data were obtained through first-principles calculations of various quantities, such as strained hexagonal-closed-packed (hcp) cells, strained face-centered cubic cells, cells containing a vacancy, several vacancies, and surfaces and $$gamma$$-surface energy on all five slip planes in the hcp structures. These data were converted to training data for the ANN, which were invariant to the rotation and translation of the atoms and independent of the number of atoms in the cells. The ANN was defined as a three-layer structure and the number of the nodes was set to 26-12-18-1. The NNP reproduced the first-principles calculations, particularly for the shear deformation, vacancy formation energy, surface energy, and $$gamma$$-surface energy, with much higher accuracy than any of the existing potentials that have been developed for classical molecular dynamics simulations. The NNP was applied to identify the formation process of c-type dislocation loops in Zr, which is a key microstructure responsible for abrupt increases in hydrogen absorption. The formation process was determined by the balance of the vacancy formation energy, surface energy and the $$gamma$$-surface energy on the basal plane, both of which were precisely reproduced only by the NNP developed in this study. The formation process was identified based on the atomistic behavior of the NNP.


Suppression of vacancy formation and hydrogen isotope retention in irradiated tungsten by addition of chromium

Wang, J.*; 波多野 雄治*; 外山 健*; 鈴土 知明; 檜木 達也*; Alimov, V. Kh.*; Schwarz-Selinger, T.*

Journal of Nuclear Materials, 559, p.153449_1 - 153449_7, 2022/02

タングステン(W)マトリックス中のクロム(Cr)添加が空孔形成と水素同位体吸蔵に及ぼす影響を調べるために、W-0.3Cr合金サンプルに6.4MeV Feイオンを523-1273Kの温度範囲で照射した。これらの弾き出し損傷サンプルを673KでD$$_{2}$$ガスにさらした。Wマトリックスに0.3%のCrを添加すると、特に高温照射後の純Wと比較して重水素の吸蔵が大幅に減少した。1073Kで照射されたW-0.3Cr合金の陽電子寿命は、照射されていないものとほぼ同じであった。これらの事実は、0.3%のCr添加によって空孔タイプの欠陥の形成が抑制されたことを示している。




JAEA-Review 2021-022, 187 Pages, 2022/01




X-ray absorption spectra of aqueous cellobiose; Experiment and theory

赤沢 第輔; 佐々木 岳彦*; 長坂 将成*; 志賀 基之

Journal of Chemical Physics, 156(4), p.044202_1 - 044202_7, 2022/01

セルロースの水和構造は、分子レベルでのバイオマスセルロースの加水分解メカニズムの理解のために非常に重要である。本論文では、セルロースの2糖の単量体であるセロビオースの水溶液について、そのX線吸収分光法(XAS)スペクトルの測定と理論計算を組み合わせた研究について報告する。測定に関する項目では高解像度の炭素K端のXASスペクトルの測定について報告する。理論計算の項目では、第一原理分子動力学計算と励起状態計算を用いてXASのシミュレーションを求める手法と結果ついて論ずる。セロビオースのXASには289.3eV, 290.7eV, 293.6eVの3つのピークがあり、それぞれアルコール基,ヘミアセタール基,アルコール及びヘミアセタール基の両方に対応することがわかった。さらに、25$$^{circ}$$Cから60$$^{circ}$$Cまでの温度変化に対してスペクトルの高さが規則的に変化し、それがセロビオースと水分子の水素結合の数の変化を表していることがわかった。このスペクトルの変化は様々な環境におけるセルロースの水和構造を知るための情報として有用であると考えられる。



奥村 雅彦

地球化学, 55(4), p.110 - 121, 2021/12




小野寺 直幸; 井戸村 泰宏; 長谷川 雄太; 中山 浩成

第35回数値流体力学シンポジウム講演論文集(インターネット), 3 Pages, 2021/12



Radiation-enhanced diffusion of copper in iron studied by three-dimensional atom probe

外山 健*; 鈴土 知明; 永井 康介*; 他9名*

Journal of Nuclear Materials, 556, p.153176_1 - 153176_7, 2021/12



Tree cutting approach for domain partitioning on forest-of-octrees-based block-structured static adaptive mesh refinement with lattice Boltzmann method

長谷川 雄太; 青木 尊之*; 小林 宏充*; 井戸村 泰宏; 小野寺 直幸

Parallel Computing, 108, p.102851_1 - 102851_12, 2021/12

GPUスーパコンピュータに対して格子ボルツマン法(LBM: lattice Botltzmann method)およびforest-of-octreesに基づくブロック構造型の局所細分化格子(LMR: local mesh refinement)を用いた空力解析コードを実装し、その性能を評価した。性能評価の結果、従来の空間充填曲線(SFC; space-filling curve)に基づく領域分割アルゴリズムでは、本空力解析において袖領域通信のコストが過大となることがわかった。領域分割の改善手法として本稿では挿し木法を提案し、領域分割の局所性とトポロジーを改善し、従来のSFCに基づく手法に比べて通信コストを1/3$$sim$$1/4に削減した。強スケーリング測定では、最大で1.82倍の高速化を示し、128GPUで2207MLUPS(mega-lattice update per second)の性能を達成した。弱スケーリング測定では、8$$sim$$128GPUで93.4%の並列化効率を示し、最大規模の128GPU計算では44.73億格子点を用いて9620MLUPSの性能を達成した。

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