Article
Metallurgy & Metallurgical Engineering
Jin Wang, Jing-yu Qin, Ji-xue Zhou, Kai-ming Cheng, Cheng-wei Zhan, Su-qing Zhang, Guo-chen Zhao, Xin-xin Li, Ke-chang Shen, Yi Zhou
Summary: In this study, the mixing enthalpies and structural order in the liquid Mg-Si system were investigated through ab-initio molecular dynamics, revealing the dominance of Si-Si interactions in the chemical environments around Si atoms and the attraction between Si-Si pairs and Mg atoms. The evolution of structural order with Si content was characterized by the formation of frame structures by Si-Si pairs dispersing Mg atoms. Ultimately, a correlation between mixing enthalpy and structural order was uncovered, providing a new perspective for understanding the liquid Mg-Si binary system by combining energetics with geometry.
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
(2021)
Article
Materials Science, Multidisciplinary
Luis E. Gonzalez, David J. Gonzalez
Summary: The static and dynamic properties of several bulk liquid 4d transition metals near their respective melting points have been evaluated using ab-initio molecular dynamics simulations. The results demonstrate the existence of ordered structures and special collective excitations, and further study several transport coefficients.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
Lukas Cvitkovich, Dominic Waldhoer, Al-Moatassem El-Sayed, Markus Jech, Christoph Wilhelmer, Tibor Grasser
Summary: This paper presents a theoretical assessment of the thermal oxidation process of the Si(100) surface in the ultra-thin layer regime below 2 nm using a first-principles approach. The study reveals the amorphization of the oxide surface layer as a direct consequence of lattice vibrations and provides insights into the complex interplay between different oxidation mechanisms. The method used in this study can also be extended to other material systems for the generation of realistic interface structures.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Valentina Migliorati, Giuseppe Fazio, Simone Pollastri, Alessandra Gentili, Pierpaolo Tomai, Francesco Tavani, Paola D'Angelo
Summary: This study utilizes a synergic approach combining XANES, EXAFS spectroscopies, and QM calculations to investigate the solvation properties of HgCl2 and HgO in DESs. The experimental results show that Hg2+ forms a tetrahedral complex with four chloride ions in DESs, indicating strong interactions between Cl- anions and Hg2+.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Condensed Matter
Z. Liu, W. Y. Liang, L. Sun, H. R. Gong, C. P. Liang
Summary: First principles calculation confirms that hexagonal-close-packed (HCP) is the most stable structure for solid Pb45Bi55 among the studied structures, with the lowest heat of formation. Ab initio molecular dynamics simulation reveals that during the melting process from HCP to liquid, pair correlation functions show structural changes, and the total energy and coordination number experience significant changes with increasing temperature. Surprisingly, Pb and Bi atoms tend to mix with each other in both solid and liquid states. These results agree well with experimental and calculated data, providing valuable insights into the melting process of the Pb-Bi eutectic alloy.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Xuelin Wang, Qing Yu, Xiaodong Wang, Zhengwei Dai, Qingping Cao, Yang Ren, Dongxian Zhang, Jian-Zhong Jiang
Summary: The study reveals a liquid-to-liquid crossover in the liquid GaInSn eutectic alloy at around 550 K, mainly due to the aggregation of In atoms upon cooling and Sn atoms tending closer to In, which deepens the understanding of the disorder-to-disorder transition in disordered materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Alejandro Pena-Torres, Abid Ali, Michail Stamatakis, Hannes Jonsson
Summary: Calculations reveal that the diffusion of a Au adatom on the reconstructed Si(100)-2 x 1 surface involves an indirect mechanism where the adatom is promoted to higher-energy sites on top of a dimer row before migrating along the row. This top-of-row mechanism becomes more significant at lower temperatures.
Article
Chemistry, Physical
H. T. Jeong, H. K. Park, W. J. Kim
Summary: The deformation mechanisms and microstructural evolution of an Al0.7CoCrFeMnNi high-entropy alloy composed of dual phases have been studied, with results indicating that the most effective grain refinement can be achieved from a eutectic microstructure under specific deformation conditions.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Multidisciplinary
Luo ZhiCong, Chang Jian, Wang HaiPeng
Summary: The phase selection and microstructure evolution of undercooled eutectic Ti-Si alloy were systematically investigated using the electromagnetic levitation method. The liquid-solid interface migration was detected in situ using a high-speed camera system. It was found that the eutectic growth velocity increases exponentially with undercooling. The electromagnetic stirring effect plays a significant role in accelerating the eutectic reaction velocity at low and moderate undercoolings. The microstructure of the alloy changes from primary dendritic beta-Ti phase to completely eutectic as undercoolings increase. The drop tube experiments revealed that the microstructures consist of dendritic alpha-Ti phase and eutectic phase, with the solubility of Si in the dendritic alpha-Ti phase increasing dramatically with decreased diameter.
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Shuwei Lu, Lei Xu, Biaobing Cao, Jun Zhang, Haiming Duan, Qiang Li
Summary: First-principle molecular dynamics simulations were used to investigate the geometrical structure, electronic structure, and magnetic properties of Co80-xMnxB20 (x = 0, 2, 4, 6, 8, 10, 12 at.%) amorphous alloys. The results revealed that Mn atoms substituted Co atoms and formed a twisted Icosahedral structure with Mn at the center. Mn or Co atoms tended to lose electrons, while B atoms tended to gain electrons. The addition of Mn atoms increased the splitting of B atom's p band. The magnetic moment varied with the increase of Mn content, showing an initial increase and then a decrease. The simulations were in good agreement with experimental findings. The magnetic moment of Mn atoms in the amorphous alloy exhibited ferromagnetic arrangement when x > 6 at.%. However, when x > 6 at.%, some antiferromagnetic arranged Mn atoms appeared, leading to a competition between ferromagnetism and antiferromagnetism in the alloy, resulting in a gradual decrease in the magnetic moment of the amorphous alloy.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Physical
Wanwu Ding, Lumin Gou, Liwen Hu, Haixia Zhang, Wenjun Zhao, Jinyuan Ma, Jisen Qiao, Xiaochun Li
Summary: This paper investigates the effects of a novel Al-3Ti-4.35La master alloy on the morphology of eutectic Si and mechanical properties of hypoeutectic Al-7Si alloy, and reveals its modification mechanism. The results show that the addition of Al-3Ti-4.35La master alloy can transform the eutectic Si phase into a fine fiber and partial granular structure, significantly enhancing the ultimate tensile strength and elongation of the alloy.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
T. Demchuk, T. Bryk, A. P. Seitsonen
Summary: We conducted an ab initio simulation study on liquid Si at pressures ranging from 10.2 to 24.3 GPa along the isothermal line of 1150 K. Increasing the pressure from 10.2 to 16 GPa led to a significant decrease in the tetrahedral ordering of the closest neighbors. The diffusion coefficient exhibited a linear decay with a drop in atomic volume, in agreement with theoretical predictions for simple liquid metals.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Manufacturing
Peng Zhong, Chuanguo Dou, Chaozhan Ye, Ke Sun, Heng Yang, Xinxin Li
Summary: This study presents a novel high-aspect-ratio through silicon via (TSV) with thermomigration refilling of Au-Si eutectic alloy, effectively reducing serial resistivity and improving electrical properties. By using this method, the resistivity of the TSV is significantly decreased and the leakage current is greatly reduced. The TSVs exhibit stable performance after high-temperature storage and temperature cycling tests.
IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Feiyun Chen, Chengcheng Cao, Qiu Zhong, Jianjun Liu, Liping Yang, Zezhong Chen
Summary: The study found that with the decrease of temperature, short-range order tends to increase and medium-range order can be discovered in the under-cooling system. Meanwhile, a series of complex local structures like tetrahedron and icosahedron gradually forms in the liquid.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
M. M. G. Alemany, Jaime Souto-Casares, Luis E. Gonzalez, David J. Gonzalez
Summary: In this study, various static and dynamic properties of liquid Li-Pb alloy at different compositions were calculated using ab initio molecular dynamics simulation. The results showed unique features at specific compositions, such as fast sound and interesting technological applications of the eutectic composition Li0.17Pb0.83 in fusion reactors. Additionally, the analysis of the structure and collective dynamics revealed intriguing heterocoordinating tendencies and density fluctuations in the alloy.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
C. D. Versteylen, N. K. Szymanski, M. H. F. Sluiter, N. H. van Dijk
PHILOSOPHICAL MAGAZINE
(2018)
Article
Multidisciplinary Sciences
Maaouia Souissi, Marcel H. F. Sluiter, Tetsuya Matsunaga, Masaaki Tabuchi, Michael J. Mills, Ryoji Sahara
SCIENTIFIC REPORTS
(2018)
Article
Physics, Multidisciplinary
T. P. C. Klaver, D. Simonovic, M. H. F. Sluiter
Article
Chemistry, Multidisciplinary
Samuel V. Gallego, Jesus Etxebarria, Luis Elcoro, Emre S. Tasci, J. Manuel Perez-Mato
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2019)
Article
Materials Science, Multidisciplinary
Prashanth Srinivasan, Andrew I. Duff, Thomas A. Mellan, Marcel H. F. Sluiter, Lucia Nicola, Angelo Simone
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2019)
Article
Chemistry, Multidisciplinary
Gemma de la Flor, Danel Orobengoa, Robert A. Evarestov, Yuri E. Kitaev, Emre Tasci, Mois I. Aroyo
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2019)
Article
Materials Science, Multidisciplinary
Xi Zhang, Marcel H. F. Sluiter
PHYSICAL REVIEW MATERIALS
(2019)
Article
Physics, Condensed Matter
C. M. Fang, V Mohammodi, S. Nihtianov, M. H. F. Sluiter
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Nanoscience & Nanotechnology
M. Souissi, M. H. F. Sluiter, T. Matsunaga, M. Tabuchi, M. J. Mills, R. Sahara
SCRIPTA MATERIALIA
(2020)
Review
Materials Science, Multidisciplinary
Masanori Enoki, Bo Sundman, Marcel H. F. Sluiter, Malin Selleby, Hiroshi Ohtani
Article
Materials Science, Multidisciplinary
G. C. A. M. Janssen, N. M. van der Pers, R. W. A. Hendrikx, A. J. Bottger, C. Kwakernaak, B. Rieger, M. H. F. Sluiter
Article
Metallurgy & Metallurgical Engineering
Rutger J. Slooter, Marcel H. F. Sluiter, Winfried G. T. Kranendonk, Cornelis Bos
Summary: A new approximation method is proposed to describe the equations of Classical Nucleation and Growth Theories, providing insights into the development of precipitate radius and number density under quasi-isothermal conditions. The method predicts the start and end times of the nucleation and growth stages, outlining key insights before numerical simulations, which can be used to efficiently simulate precipitate development.
ISIJ INTERNATIONAL
(2021)
Article
Physics, Condensed Matter
Rutger J. Slooter, Marcel H. F. Sluiter, Winfried G. T. Kranendonk, Cornelis Bos
Summary: A reference-free modified embedded atom method potential for iron is developed to predict iron's lattice properties and simulate key processes in a specific temperature range, providing useful insights for materials science research.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Computer Science, Artificial Intelligence
Aleksandr Dekhovich, David M. J. Tax, Marcel H. F. Sluiter, Miguel A. Bessa
Summary: The human brain can learn tasks without forgetting, but deep neural networks suffer from catastrophic forgetting. CP & S addresses this by finding a subnetwork responsible for each task during training and selecting the correct subnetwork for inference, eliminating forgetting and enabling knowledge transfer across subnetworks.
APPLIED INTELLIGENCE
(2023)
Article
Nanoscience & Nanotechnology
Kai Liu, Marcel H. F. Sluiter
Summary: Grain boundaries in stressed materials can cause stress discontinuities. Stress localization plays a crucial role in the behavior of materials, such as segregation, precipitation, and void nucleation. This study systematically investigates the stress state of a grain boundary perpendicular to a uniaxial external stress. The grain boundary with the most extreme stress discontinuity is determined for cubic materials within the elastic limit for a bicrystal model. The influence of elastic tensor components, C-11, C-12, and C-44, as well as grain orientation, is quantitatively studied.
SCRIPTA MATERIALIA
(2023)
