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Review
Materials Science, Multidisciplinary
Wenkui Yang et al.
Summary: This study investigated the micromorphology and kinetics evolution of Cr-rich a' precipitates under various conditions using three-dimensional phase-field simulation. The statistical results were in agreement with the results obtained from atom probe tomography. The density and volume fraction of a' precipitates increased with increasing Cr composition, while the average particle size decreased. The nucleation of a' precipitates was driven by both dislocation elastic energy and chemical free energy. The growth of a' precipitates was governed by chemical free energy and interface energy. The particle size distribution of a' precipitates became more uniform with increasing dislocation density. The simulation results also showed that the Cr component had a significant influence on the strengthening effect, and the overall strength slightly increased with increasing dislocation density.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Review
Chemistry, Physical
Yuhong Zhao
Summary: This paper briefly reviews the latest progress in applying the phase-field method (PFM) to understand the evolution of microstructures in metallic materials and related processes. It focuses on integrating PFM with constitutive relations and machine learning to design alloys and presents several examples to demonstrate its potential in discovering new phenomena and high-performance alloys. The article concludes with prospects for future research directions.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Praveen Sreeramagiri et al.
Summary: This study investigates the solid-state sintering mechanisms of the AlCoCrFeNi multi-principal element alloy using molecular dynamics simulations and reveals the influence of cross-migration of atoms on neck growth and surface free energy. Additionally, permanent plastic deformation and phase change phenomena were observed.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Qingwei Guo et al.
Summary: This study investigates the structural transformation and strain localization of Al0.3CoCrFeNi high-entropy alloy during nanoindentation using molecular dynamics, and discusses the hardening-softening mechanism. The simulations reveal the discovery of a prismatic dislocation loop with independent nucleation in the [111] orientation for the first time. Dislocation multiplication and cross-slip lead to work hardening, while free dislocation slip and annihilation cause plastic softening. Twin boundaries contribute to hardening but can also cause softening effects in the later stage of plastic deformation due to the formation of steps and local damage zones.
MATERIALS & DESIGN
(2023)
Review
Metallurgy & Metallurgical Engineering
Yuhong Zhao et al.
Summary: The phase-field method, a powerful and popular approach in materials science, has been widely used to predict mesoscale microstructure evolution. This paper provides a historical review of the origin, basic idea, and development of phase-field models. The focus is on classical and state-of-the-art applications in China, including phase transformations, crack propagation, and fractures. The future development directions of the phase-field method are also discussed.
ACTA METALLURGICA SINICA-ENGLISH LETTERS
(2023)
Article
Engineering, Chemical
Chenhua Liu et al.
Summary: The aim of this study was to investigate the sintering kinetics of Ti-Ta alloys using molecular dynamics simulation and an EAM potential function. The results showed that the size of Ti and Ta nanoparticles played a significant role in the melting point of Ti-5Ta (wt%) alloys. The accuracy of the EAM potential function was verified through experimental measurements and simulation calculations, providing ideas and guidance for the potential applications of Ti-Ta alloys.
Article
Computer Science, Interdisciplinary Applications
Aidan P. Thompson et al.
Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Zhi Hui Sun et al.
Summary: This paper investigates the properties of CoCrFeNi(Al0.3Ti0.2)(x) high-entropy alloys (HEAs) with different Ti and Al contents, as well as the effect of temperature on their mechanical properties. The experimental results show that the addition of Ti and Al can significantly improve the mechanical properties of CoCrFeNi HEAs. Molecular dynamics simulations also confirm that the elastic modulus and tensile strength of CoCrFeNi(Al0.3Ti0.2)(x) HEAs are enhanced with the addition of Ti and Al.
Article
Chemistry, Physical
Xiaodi Wang et al.
Summary: Through thermo-mechanical processing, it was found that a shorter annealing time can enhance the hardness of the Al0.3CoCrFeNi alloy, achieving higher mechanical properties. The excellent combination of strength and ductility in the alloy is mainly attributed to the combined action of multiple strengthening mechanisms.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Zhen Zhang et al.
Summary: The CoCrFeNiAl0.3 high entropy alloy samples were produced using different ball milling strategies, and the microstructure and phase formation were investigated. The study found that mechanical mixing resulted in a mixture of FCC and BCC structured matrix, as well as intermediate multiphases, while mechanical alloying produced a single phase FCC matrix. The microstructure exhibited good thermal stability, attributed to the pinning effects of dispersed Al2O3 nanoparticles. The Al2O3 nanoparticles played a dominant role in improving the mechanical properties.
MATERIALS CHARACTERIZATION
(2022)
Review
Materials Science, Multidisciplinary
Long-Qing Chen et al.
Summary: The article focuses on the phase-field method as a density-based computational method for modeling and predicting temporal microstructure and property evolution during materials processes. It discusses the connections between phase-field equations and classical thermodynamics, as well as the relationships of continuum phase-field equations at different levels. Additionally, it examines the contributions of long-range interactions to domain structure evolution during phase transformations.
PROGRESS IN MATERIALS SCIENCE
(2022)
Article
Engineering, Chemical
A. Abedini et al.
Summary: In this study, molecular dynamics simulation is used to investigate the atomic-scale evolution during the solid-state sintering of Al-Cu nanoparticles. The proper sintering temperature range, microstructural changes, and temperature-dependent mechanical properties are examined. The results reveal the correlation between temperature and stacking faults, as well as the different control mechanisms at different temperatures. Furthermore, it is concluded that increasing the sintering temperature improves the mechanical features of the final products.
Article
Materials Science, Multidisciplinary
Yuhong Zhao et al.
Summary: The core-shell structure precipitates of Fe-xCu-3.0Mn-1.5Ni-1.5Al alloys under internal and external strain were investigated. Results showed the existence of four core-shell structures in precipitation, and the interaction between external strain and Mn, Ni, and Al promoted the joining and merging of adjacent core-shell particles.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
(2022)
Article
Chemistry, Multidisciplinary
Mingfei Gu et al.
Summary: This study uses a molecular dynamics method to track the behavior of nanoparticles during the sintering process, and analyzes the structural evolution and morphology changes of equally sized and unequally sized nanoparticles. It is found that the wetting behavior of small-sized nanoparticles on the surface of large-sized nanoparticles promotes the sintering process. This work provides theoretical support for the design of conductive ink composition and optimization of the sintering process.
Article
Materials Science, Multidisciplinary
Xu Liu et al.
Summary: This study utilized molecular dynamics simulation to investigate the application of nano copper sintering technology in wide-bandgap semiconductor packaging, exploring the coalescence kinetics, atomic-scale evolution, and rotation behavior of copper nano particles. Furthermore, the study compared the sintering process and coalescence mechanism of nano particles with different sizes.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Review
Materials Science, Multidisciplinary
Muxi Li et al.
Summary: Graphene nanoplatelets (GNPs) reinforced AZ91D (GNPs/AZ91D) composites were prepared by semi-solid electromagnetic stirring casting. The microstructure, mechanical properties, and strengthening behavior of the composites were investigated. It was found that there were two types of bonding interfaces in the composites: the GNPs/Mg interface and the GNPs/MgO interface. The mechanical properties of the composites were affected by the stretching direction and fracture mode of GNPs.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Nanoscience & Nanotechnology
Xiaolin Tian et al.
Summary: This work investigates the strength-ductility cooperative effect of Cu-Al-Ni alloys through thermomechanical treatment. The results show that high strain rate induces the introduction of dislocations and twin structures, and high strength can be achieved at a slightly lower temperature than the elongation peak. The optimization of strength-ductility mainly involves twining/grain boundaries optimization and second-phases optimization, which contribute together without conflict. The interaction between twins and dislocations is dynamically displayed using a phase-field-crystal method. The typical characteristics of high strength-ductility copper alloys include small grain size, high twin density, and stable grain boundary.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Tongzheng Xin et al.
Summary: The phase transformation sequence, precipitation evolution, and optimized microstructure of Mg-Li-Al alloys were investigated. The main reason for alloy softening was analyzed, and the core-shell model of the phase transformation was observed and verified.
Article
Materials Science, Multidisciplinary
Q. Xu et al.
Summary: The deformation behavior of metallic glass-high entropy alloy nanolaminate is explored through molecular dynamics simulations. The combination of glassy and crystalline nanolayers enhances the ductility of the nanolaminate and increases its resistance to dislocation motion. Additionally, the nanolaminate exhibits a higher strength due to the high strength of the high entropy alloy.
Article
Materials Science, Multidisciplinary
Yuhong Zhao
Summary: This study investigates the formation paths, diversity patterns, segregation modes, and magnetic effect of Ni/Mn shell-coated Cu-rich particles in Fe-15at. % Cu-1at. %Mn-1at. %Ni alloy using the phase-field method. The research reveals the coexistence of three nucleation mechanisms and the appearance of four structural patterns during precipitation, growth, and coarsening. The Cu-rich nanoparticles transform from bcc-a-Cu to fcc-g-Cu, while the Ni/Mn shell remains bcc and precipitates on the surface of bcc-a-Cu, fcc-g-Cu, or both. The Ni/Mn shell inhibits crystal structure transformation and phase separation. Adjusting aging time, magnetic field, and elastic field conditions can yield different microstructures and mechanical properties.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
S. Dasari et al.
Summary: This paper investigates the recovery and recrystallization processes in high entropy alloys during isothermal annealing, revealing an increase in Sigma 3 twin boundaries and distribution of ordered B2 precipitates after cold working and subsequent annealing. After long-term annealing at 700 degrees Celsius, the alloy shows excellent mechanical properties in terms of tensile yield stress and ductility.
Article
Materials Science, Multidisciplinary
Siyao Xie et al.
Summary: Electric current assisted annealing can accelerate the precipitation of B-2 particles in high-entropy alloys, reduce the required annealing time, and enhance the ultimate tensile strength and hardness of the material.
MATERIALS CHARACTERIZATION
(2021)
Article
Materials Science, Multidisciplinary
Lan Zhan et al.
Summary: This study investigates the sintering mechanisms of copper nanoparticles on copper plates using molecular dynamics simulation, revealing the important roles of tilt grain boundaries and S5 twisted GBs in sintering kinetics. Crystal analysis shows the formation of stacking faults and dislocations near the GBs, with stacking faults overflowing to the surface during constant temperature stages. The rigid rotation of nanoparticle spheres eliminates S5 GBs and enhances GB diffusion through misalignment between particles.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Engineering, Chemical
Abolfazl Malti et al.
Summary: The study reveals a reverse correlation between solidification time and amorphous content, with the process controlled by dislocation slip at temperatures from 600-1000 K and by surface diffusion and thermal twinning beyond 1000 K. Optimal parameters are identified as a combination of dislocation slip and surface diffusion at 1000 K with 100 ps sintering. Temperature-dependent MSD diagrams are monitored for a detailed analysis of sintering dynamics.
Article
Multidisciplinary Sciences
Tongzheng Xin et al.
Summary: Magnesium alloys can be strengthened through various methods such as dislocation accumulation, grain refinement, deformation twinning, and spinodal decomposition. The spinodal strengthened ultralightweight Mg alloy in this study achieves specific yield strengths surpassing almost every other engineering alloy, with lattice mismatch at the diffuse transition region between spinodal zones and matrix being the dominating factor for enhancing yield strength.
Review
Materials Science, Multidisciplinary
E. P. George et al.
Article
Engineering, Chemical
ZhengJian Liu et al.
CHEMICAL ENGINEERING SCIENCE
(2020)
Article
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Diana Farkas et al.
JOURNAL OF MATERIALS RESEARCH
(2020)
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Jun Jiang et al.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2020)
Article
Materials Science, Ceramics
Fumihiro Wakai et al.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2019)
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JOURNAL OF MATERIALS RESEARCH
(2019)
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Bharat Gwalani et al.
SCRIPTA MATERIALIA
(2019)
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Jyotirmoy Nandy et al.
MATERIALS CHEMISTRY AND PHYSICS
(2019)
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Chuantong Chen et al.
MATERIALS & DESIGN
(2019)
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B. Gwalani et al.
MATERIALS & DESIGN
(2017)
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Z. Li et al.
SCIENTIFIC REPORTS
(2017)
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Dongyue Li et al.
Article
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A. P. Lange et al.
Article
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Pierre Hirel
COMPUTER PHYSICS COMMUNICATIONS
(2015)
Article
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Zhi-Ming Jiao et al.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2015)
Article
Chemistry, Physical
Woei-Ren Wang et al.
JOURNAL OF ALLOYS AND COMPOUNDS
(2014)
Article
Materials Science, Coatings & Films
J. B. Cheng et al.
SURFACE & COATINGS TECHNOLOGY
(2014)
Article
Materials Science, Multidisciplinary
K. Ahmed et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2013)
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Woei-Ren Wang et al.
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Alexander Stukowski et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2012)
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Alexander Stukowski
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2012)
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Alexander Stukowski
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2010)
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Tao-Tsung Shun et al.
JOURNAL OF ALLOYS AND COMPOUNDS
(2009)
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YU Wang
