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Defect-characterized phase transition kinetics

APPLIED PHYSICS REVIEWS (2022)

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Summary: The miscibility of CuNi alloys was investigated using APT, revealing a miscibility gap at 573 K and total mixing at higher temperatures. The critical temperature and Ni concentration of the miscibility gap were determined through experiments and modeling.

MICROSCOPY AND MICROANALYSIS (2022)

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Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe

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Summary: This paper presents a new class of machine-learning interatomic potentials called magnetic Moment Tensor Potentials (mMTPs). The mMTPs accurately reproduce both vibrational and magnetic degrees of freedom and utilize a two-step minimization scheme that coarse-grains the atomic and spin space. The performance of mMTPs is demonstrated through applications to a prototype magnetic system.

NPJ COMPUTATIONAL MATERIALS (2022)

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Fundamental study of nonclassical nucleation mechanisms in iron

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ACTA MATERIALIA (2022)

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Defect phases - thermodynamics and impact on material properties

Sandra Korte-Kerzel et al.

Summary: The text discusses two successful approaches in alloy design: using thermodynamic and kinetic descriptions to tailor alloys and manipulating crystal defects to control properties. The author suggests a need to bridge these two concepts and proposes a new strategy for future materials design using defect phases. This framework is expected to enable a paradigm shift in the description and design of engineering materials.

INTERNATIONAL MATERIALS REVIEWS (2022)

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Graph neural networks accelerated molecular dynamics

Zijie Li et al.

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JOURNAL OF CHEMICAL PHYSICS (2022)

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Dislocation-induced stop-and-go kinetics of interfacial transformations

Xianhu Sun et al.

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NATURE (2022)

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Identification of a quasi-liquid phase at solid-liquid interface

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NATURE COMMUNICATIONS (2022)

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Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO3

Ryota Masuki et al.

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PHYSICAL REVIEW B (2022)

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Structure Design of Long-Life Spinel-Oxide Cathode Materials for Magnesium Rechargeable Batteries

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EUROPEAN PHYSICAL JOURNAL B (2021)

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Stacking Fault Driven Phase Transformation in CrCoNi Medium Entropy Alloy

Haiyan He et al.

Summary: In this study, an in-situ loading study with neutron diffraction revealed a bulk fcc-to-hcp phase transformation in CrCoNi at 15 K under tensile loading. The nucleation of the hcp phase was shown to be triggered by intrinsic stacking faults, adding to the numerous deformation mechanisms available in CrCoNi and supporting its unusually large ductility at low temperatures.

NANO LETTERS (2021)

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Cation Defect Mediated Phase Transition in Potassium Tungsten Bronze

Pei Li et al.

Summary: Using in situ transmission electron microscopy, phase instability in potassium tungsten bronze induced by heating was investigated, revealing multiple phase transition pathways and the critical role of cationic defects in mediating crystal structures, providing design reference for high-temperature applications.

INORGANIC CHEMISTRY (2021)

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Defect-nucleated phase transition in atomically-thin WS2

Zhenhua Zhang et al.

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2D MATERIALS (2021)

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In situ TEM observation of phase transformation in bulk metallic glass composites

Huaping Sheng et al.

Summary: The transformation-induced plasticity is a fundamental solution for improving the ductility of bulk metallic glass composites (BMGCs). The transformation redistributes the stress in the adjacent matrix, making interfacial regions potential preferential sites for shear band nucleation, which then enhance the ductility of BMGCs.

MATERIALS RESEARCH LETTERS (2021)

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Structural Phase Transformations in Nanoscale Systems

Gerhard Wilde

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Superelasticity over a wide temperature range in metastable β-Ti shape memory alloys

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Summary: A unique metastable beta-Ti shape memory alloy with classic superelasticity over a wide temperature range is presented in this study. The superelasticity is experimentally verified to originate from two concurrent nano-scale transitions, providing potential for advanced applications and designs of beta-Ti based SMAs.

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GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP

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INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2021)

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Metastable phase diagram on heating in quenched Ti-Nb high-temperature shape memory alloys

Jian Zhang et al.

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Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

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Defect-Induced Inhomogeneous Phase Transition in 2D Perovskite Single Crystals at Low Temperatures

Zixi Yin et al.

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PHYSICAL REVIEW LETTERS (2021)

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MATERIALS RESEARCH LETTERS (2021)

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Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3-x

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Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations

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Impurities block the α to ω martensitic transformation in titanium

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Modeling elastic and plastic deformations in nonequilibrium processing using phase field crystals

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Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source

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Thermodynamics of the tetragonal-to-monoclinic phase transformation in fine and nanocrystalline yttria-stabilized zirconia powders

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Video microscopy of colloidal suspensions and colloidal crystals

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CURRENT OPINION IN COLLOID & INTERFACE SCIENCE (2002)

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On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles

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Giant magnetic-field-induced strain in NiMnGa seven-layered martensitic phase

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APPLIED PHYSICS LETTERS (2002)

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An adiabatic molecular dynamics method for the calculation of free energy profiles

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Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

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The precipitation of topologically close-packed phases in rhenium-containing superalloys

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In situ X-ray diffraction study of P2-Na2/3[Ni1/3Mn2/3]O2

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Phase-field model of domain structures in ferroelectric thin films

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APPLIED PHYSICS LETTERS (2001)

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Recent advances in the phase-field model for solidification

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Temperature-accelerated dynamics for simulation of infrequent events

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