Article
Metallurgy & Metallurgical Engineering
Ryosuke Matsumoto, Sunday T. Oyinbo, Mugilgeethan Vijendran, Shinya Taketomi
Summary: Explaining the effect of hydrogen on dislocation mobility is important for understanding hydrogen-related fracture phenomena. This research conducted molecular dynamics simulations to study the impact of hydrogen on edge dislocation motion in alpha-iron. It was found that hydrogen transitioned from pinning to dragging at a dislocation speed of around 0.1 m/s. At a reduced dislocation velocity of 0.01 m/s, hydrogen followed dislocation motion with small jumps in the dislocation core. The required stress for dislocation migration at 0.01 m/s was 400 MPa, even at lower hydrogen concentrations in a gaseous hydrogen environment. The effect of hydrogen on the required shear stress for dislocation glide became negligible as temperature increased.
ISIJ INTERNATIONAL
(2022)
Article
Physics, Applied
Shuozhi Xu, Wu-Rong Jian, Yanqing Su, Irene J. Beyerlein
Summary: This study uses atomistic simulations to investigate the dislocation glide behavior in two refractory multi-principal element alloys (RMPEAs), MoNbTi and NbTiZr, and compares it with pure metals. The results show that the length dependence of critical stress for dislocations becomes negligible in RMPEAs due to the change in dislocation behavior, and the critical stress anisotropy among different slip planes and character angles is substantially reduced compared to pure metals.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Arne J. Klomp, Lukas Porz, Karsten Albe
Summary: In this study, the nature of mechanically induced dislocations in SrTiO3 at low temperatures is investigated. The results reveal the importance of the splitting into partial dislocations for the dislocation mobility in strontium titanate.
Article
Materials Science, Multidisciplinary
Jin-Yu Zhang, Zhi-Peng Sun, Dong Qiu, Fu-Zhi Dai, Yang-Sheng Zhang, Dongsheng Xu, Wen-Zheng Zhang
Summary: Interphase boundaries play essential roles in the deformation and phase transformations in titanium alloys. This study investigates the migration behavior of the semicoherent alpha/beta interface in pure titanium using molecular dynamics simulations. The results reveal a shear-coupled feature with the interface dislocation glide and a macroscopic shear. The dependence of interface mobility on temperatures confirms the critical role of thermal activation during interface migration.
Article
Materials Science, Multidisciplinary
Marion Borde, Michel Freyss, Emeric Bourasseau, Bruno Michel, David Rodney, Jonathan Amodeo
Summary: In this study, the core structure and mobility of the 12 (110){001} edge dislocation in UO2 were investigated using atomistic simulations and ab initio calculations. A new dislocation core structure, called "zigzag," was discovered to be prevalent at high temperatures. The velocity of the dislocation was determined through simulations, and a dislocation mobility law was adjusted for the multi-scale modeling of UO2 nuclear fuel mechanical properties.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Nilgoon Irani, Yaswanth Murugesan, Can Ayas, Lucia Nicola
Summary: Discrete dislocation plasticity is a modeling technique that treats plasticity as the collective motion of dislocations, with the core fields affecting edge dislocation interactions. Simulation results show that the influence of core fields is negligible compared to Volterra fields or external loads.
MECHANICS OF MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Tian-Ren Yang, Yu-Hao Li, Qing-Yuan Ren, Dmitry Terentyev, Hong-Xian Xie, Ning Gao, Hong-Bo Zhou, Fei Gao, Guang-Hong Lu
Summary: Using molecular dynamics simulations, it was found that the aggregation of Rhenium (Re) on dislocation loops affects the interaction with edge dislocations. Particularly, for parallel loop cases, Re-decorated loops become strong obstacles for edge dislocation gliding compared to pure loops or Re-rich clusters. This synergetic pinning effect is dependent on the Re concentration and becomes prominent once Re exceeds a certain critical concentration. The coupling of Re with dislocation loops in tungsten (W) hinders the glide of edge dislocations and greatly contributes to irradiation hardening.
SCRIPTA MATERIALIA
(2023)
Editorial Material
Multidisciplinary Sciences
Yazhou Guo, Xiaolei Wu, Qiuming Wei
Summary: We analyze the results of Zhao et al. (Reports, 17 September 2021, p. 1363) with a focus on the mechanical properties and microstructural evolution. We conclude that their results, together with the explanations and interpretations, are confusing, misleading, or even wrong.
Article
Materials Science, Multidisciplinary
K. Mulewska, F. J. Dominguez-Gutierrez, D. Kalita, J. Byggmaestar, G. Y. Wei, W. Chrominski, S. Papanikolaou, M. J. Alava, L. Kurpaska, J. Jagielski
Summary: In this study, the nanomechanical behavior of high-purity iron samples under self-irradiation conditions is investigated through both experimental and simulation approaches. The results from experiments and simulations demonstrate that the irradiated samples exhibit higher hardness and require larger load for plastic deformation.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Multidisciplinary Sciences
Elton Y. Chen, Cameron P. Hopper, Raghuram R. Santhapuram, Remi Dingreville, Arun K. Nair
Summary: This study investigated the mechanical strength of irradiated Si-based nanocomposites using atomistic modeling, revealing the formation of an emergent amorphous interfacial layer and rapid strength loss with increasing dose. The interaction between radiation-induced point defects and metal-covalent interfaces was also explored, advancing our understanding in this area.
SCIENTIFIC REPORTS
(2021)
Article
Materials Science, Multidisciplinary
Kotaro Iguchi, Toshio Ogawa, Fei Sun, Yoshitaka Adachi
Summary: This study investigated the ferrite recrystallization behavior of pure iron with different dislocation characters. Two types of specimens with similar dislocation densities but different dislocation characters were prepared. Ferrite recrystallization progressed faster in one specimen compared to the other. Cellular automaton simulation showed that the differences in ferrite recrystallization behavior were attributed to variations in the driving force for recrystallization and activation energy for recovery in each specimen. Thus, the dislocation character was found to have an impact on the ferrite recrystallization behavior of pure iron.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
I. A. Bryukhanov, V. A. Emelyanov
Summary: Shear stress relaxation through the motion of multiple edge dislocations is analyzed using molecular dynamics and discrete dislocation methods. It is found that relaxation occurs due to dislocation motion when dislocations are sufficiently far apart, exceeding the anisotropic speed of sound. Dependency of stress relaxation mechanism on dislocation density is shown, with stress decreasing as density increases.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Multidisciplinary Sciences
Wei-Jie Li, Zi Li, Zhe Ma, Ping Zhang, Yong Lu, Cong Wang, Qian Jia, Xue-Bin Cheng, Han-Dong Hu
Summary: The Earth's outer core is primarily composed of iron and nickel. By simulating the diffusion coefficient and viscosity of the fluid in the Earth's core, we found that the diffusion coefficient remains constant while the viscosity decreases with an increase in temperature. The study suggests that nickel impurities have a negligible effect on the diffusion coefficient and viscosity of the Earth's core.
SCIENTIFIC REPORTS
(2022)
Review
Materials Science, Multidisciplinary
Ayrat A. Nazarov, Mariya A. Murzinova, Aygul A. Mukhametgalina, Elvina R. Shayakhmetova
Summary: Ultrasound is widely used in material treatment and its direct effect on the structure and properties of bulk materials is of special interest. The paper analyzes the methods of exciting standing ultrasonic waves in materials and reviews studies on the effects of ultrasonic treatment on the dislocation structure, phase composition, hardness, and strength of materials with different initial structures. The influence of ultrasonic treatment on advanced ultrafine-grained metals and alloys processed by severe plastic deformation is also emphasized, along with simulations of ultrasound's effect on material structures using dislocation and molecular dynamics methods.
Article
Materials Science, Multidisciplinary
Eugene E. Yakimov, Eugene B. Yakimov
Summary: The expansion of single-layer Shockley-type stacking faults (SSF) in 4H-SiC due to irradiation has been studied. It is found that the focused e-beam enhances the glide of 30 degrees Si-core partial dislocations at room and liquid nitrogen temperatures within a certain distance. The velocity of the dislocations remains constant regardless of their length, and the velocity is determined by the double kink generation rate.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Martin Friak, Martina Mazalova, Ilja Turek, Oldrich Schneeweiss, Jiri Kastil, Jiri Kamarad, Mojmir Sob
Summary: In this study, ab initio calculations were used to investigate the disordered ferrimagnetic Ni1.9375Mn1.5625Sn0.5 martensite, revealing a pressure-induced increase in total magnetic moment despite decreasing volume. This phenomenon may be attributed to the ferrimagnetic nature of the material and chemical disorder, resulting in different local magnetic moments' responses to pressure. The studied state is mechanically and dynamically stable, but thermodynamically it is considered an excited state.
MATERIALS TRANSACTIONS
(2022)
Article
Biochemistry & Molecular Biology
Ivana Mihalikova, Martin Friak, Matej Pivoluska, Martin Plesch, Martin Saip, Mojmir Sob
Summary: Quantum computers are making significant progress, particularly in quantum chemistry. This study utilizes simulations and experiments to analyze the impact of various computational techniques on the performance of quantum computers.
Article
Chemistry, Multidisciplinary
Ivana Mihalikova, Matej Pivoluska, Martin Plesch, Martin Friak, Daniel Nagaj, Mojmir Sob
Summary: New approaches in computational quantum chemistry are being developed using quantum computing, although current quantum resources are noisy and scarce. The study focuses on how errors affect the VQE algorithm and how to efficiently utilize available resources for precise computational results.
Article
Materials Science, Multidisciplinary
Neda Abdoshahi, Mohammad Dehghani, Andrei Ruban, Martin Friak, Mojmir Sob, Juergen Spitaler, David Holec
Summary: Diffusionless transformations allow access to metastable phases and enrich the materials design portfolio. This study comprehensively investigates the transformation energetics between ordered and disordered phases in the TiAl+Mo model alloy system. The results show that chemical disorder flattens the energy landscape but may introduce a small barrier, while ordered phases have barrier-less energetics. Additionally, it is found that Mo stabilizes the bcc phases, leading to a barrier-less transformation from hcp to bcc.
Article
Materials Science, Multidisciplinary
A. J. Plowman, C. P. Race
Summary: This paper presents the results of first-principles calculations of selected structural and thermodynamic properties of grain boundaries in zirconium. The study found that twist grain boundaries exhibit similar energetic and structural properties, while symmetric tilt grain boundaries show substantial variation. The comparison between first-principles results and predictions from an embedded-atom method potential showed good performance of the potential in predicting grain boundary energy. The findings are important for understanding the pellet-cladding interaction in nuclear fuel.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
A. M. Garrett, C. P. Race
Summary: In this study, the segregation energies of Ni and Si at Fe-Cu interfaces were calculated, and the influence of point defects on solute segregation behavior was investigated. Strong co-segregation interaction between Ni and Si was observed, and vacancies promoted solute segregation. These findings highlight the importance of mixed solute interactions and vacancies in the formation of CRPs.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
M. D. White, A. Tarakanov, P. J. Withers, C. P. Race, K. J. H. Law
Summary: The study aims to explore methods for converting microstructural image data into compressed numerical descriptions, referred to as microstructural fingerprints. The effectiveness of these fingerprints is assessed through classification tasks and can also be used for regression tasks. The study demonstrates that transfer learning methods based on convolutional neural networks outperform other methods in classification tasks.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Martin Friak, Nikolas Masnicak, Oldrich Schneeweiss, Pavla Roupcova, Alena Michalcova, Sarka Msallamova, Mojmir Sob
Summary: In this study, a multi-methodological theoretical approach was used to investigate the impact of thermal vibrations on the Mossbauer effect in the tetragonal beta-phase of tin. By comparing computed results with experimental data, the study showed that exact ab initio calculations of individual thermal vibrations have greater potential for future improvement and better agreement with measurements compared to traditional simplistic theoretical models.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Martin Friak, Martin Zeleny, Martina Mazalova, Ivana Mihalikova, Ilja Turek, Jiri Kastil, Jiri Kamarad, Martin Misek, Zdenek Arnold, Oldrich Schneeweiss, Mojmir Sob
Summary: In this study, a quantum-mechanical investigation was conducted on the thermodynamic, elastic, magnetic, and structural properties of four different ferrimagnetic states in Ni1.9375Mn1.5625Sn0.5 martensite. The results revealed that the Mn atoms in the Ni sublattice play a crucial role in determining both the thermodynamic and magnetic properties of the system. Additionally, the mechanically stable lowest-energy configuration exhibited anti-parallel local magnetic moments of the Mn atoms in relation to the total magnetic moment. The vibrational properties of individual atoms were found to be highly sensitive to chemical disorder.
Article
Multidisciplinary Sciences
Maria S. Yankova, Alistair Garner, Felicity Baxter, Samuel Armson, Christopher P. Race, Michael Preuss, Philipp Frankel
Summary: The corrosion properties of engineering alloys are influenced by microstructural variations at the local level. The orientation of metal grain can affect the protectiveness of oxide, providing a potential avenue for improving corrosion performance. Understanding corrosion mechanisms is crucial for reducing global corrosion costs.
NATURE COMMUNICATIONS
(2023)
Article
Computer Science, Interdisciplinary Applications
Dominik Gehringer, Martin Friak, David Holec
Summary: We present a Python package for generating special quasi-random structures (SQS) for atomic-scale calculations of disordered systems. The package offers efficient optimization methods and analysis tools for finding optimal structures and quantifying randomness. It also provides a command-line interface and Python API for easy integration into complex simulation workflows.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Engineering, Mechanical
Andrew R. Warwick, Rhys Thomas, M. Boleininger, O. Koc, G. Zilahi, G. Ribarik, Z. Hegedues, U. Lienert, T. Ungar, C. Race, M. Preuss, P. Frankel, S. L. Dudarev
Summary: Zirconium alloys used in pressurized water reactors are subjected to neutron exposure, resulting in the accumulation of defects and dislocations. Through synchrotron microbeam X-ray diffraction measurements and atomistic simulations, we observe and explain the variation of dislocation density as a function of exposure. In the high dose limit, the population of dislocation loops in dynamic equilibrium follows a power law distribution with an exponent of approximately 2.2, which compares favorably with experimentally measured values.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Chemistry, Physical
J. Kastil, J. Kamarad, M. Friak, M. Misek, U. Dutta, P. Kral, O. Kaman, Z. Arnold
Summary: The Ni2.01Mn1.58Sn0.41 alloy undergoes a diffusionless structural transition and exhibits complex magnetic and electronic structures. It shows a spin-glass state below 155 K and has clusters with strong interactions. The alloy also displays anomalous Hall effect and a positive ordinary Hall coefficient. The electrical resistance shows a flat maximum at the spin-glass transition temperature. Quantum mechanical calculations reveal local chemical variations and clustering in the alloy.
Article
Physics, Applied
Martin Friak, Tran Quynh Nhu, Mojmir Meduna, Kristyna Gazdova, Jana Pavlu, Dominik Munzar, Nguyen Hoa Hong
Summary: We have conducted a combined experimental and theoretical study on the surface-related magnetic states in TiO2. The room-temperature magnetism observed in pure TiO2 thin films is found to originate from defects, particularly from the surface of thin films and oxygen vacancies mainly located at the surface. Detailed experimental investigations are demanding, hence we performed quantum-mechanical density functional theory calculations to clarify this phenomenon. Our calculations identified non-magnetic behavior in bulk anatase TiO2 and bulk-like TiO2-terminated (001) surfaces without vacancies. However, oxygen vacancies in TiO-terminated and TiO0.75-terminated (001) surfaces led to ferromagnetic and rather complex ferrimagnetic states, respectively. Spin-polarized atoms were found in the surface and sub-surface atomic planes, particularly the Ti atoms due to the d-states. The O-terminated surfaces also exhibited magnetism, but with high surface energy.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Prashanth Srinivasan, Alexander Shapeev, Joerg Neugebauer, Fritz Koermann, Blazej Grabowski
Summary: The anharmonic behavior of group V and group VI bcc refractory elements show qualitative differences. Group V elements have small and mostly negative anharmonic entropy, while group VI elements have large positive anharmonic entropy that increases with temperature. This difference is explained through accurate calculations and comparisons with experimental data.
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)