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  1. Abstract

    The mechanical response of complex concentrated alloys (CCAs) deviates from that of their pure and dilute counterparts due to the introduction of a combinatorially sized chemical concentration dimension. Compositional fluctuations constantly alter the energy landscape over which dislocations move, leading to line roughness and the appearance of defects such as kinks and jogs under stress and temperature conditions where they would ordinarily not exist in pure metals and dilute alloys. The presence of suchchemicaldefects gives rise to atomic-level mechanisms that fundamentally change how CCAs deform plastically at meso- and macroscales. In this article, we provide a review of recent advances in modeling dislocation glide processes in CCAs, including atomistic simulations of dislocation glide using molecular dynamics, kinetic Monte Carlo simulations of edge and screw dislocation motion in refractory CCAs, and phase-field models of dislocation evolution over complex energy landscapes. We also discuss pathways to develop comprehensive simulation methodologies that connect an atomic-level description of the compositional complexity of CCAs with their mesoscopic dislocation-mediated plastic response with an eye toward improved design of CCA with superior mechanical response.

    Graphical abstract

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  6. Twin boundary (TB) strengthening in nanotwinned metals experiences a breakdown below a critical spacing at which softening takes over. Here, we survey a range of nanotwinned materials that possess different stacking fault energies (SFEs) and understand the TB strengthening limit using atomistic simulations. Distinct from Cu and Al, the nanotwinned, ultralow SFE materials (Co, NiCoCr, and NiCoCrFeMn) intriguingly exhibit a continuous strengthening down to a twin thickness of 0.63 nm. Examining dislocation slip mode and deformation microstructure, we find the hard dislocation modes persist even when reducing the twin boundary spacing to a nanometer regime. Meanwhile, the soft dislocation mode, which causes detwinning in Cu and Al, results in phase transformation and lamellar structure formation in Co, NiCoCr, and NiCoCrFeMn. This study, providing an enhanced understanding of dislocation mechanism in nanotwinned materials, demonstrates the potential for controlling mechanical behavior and ultimate strength with broadly tunable composition and SFE, especially in multi-principal element alloys.

    Free, publicly-accessible full text available February 6, 2024
  7. Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is considered a defining feature, a challenge arises in predicting local chemical ordering, particularly in grain boundary regions with an enhanced structural disorder. In this study, we use atomistic simulations of a large group of bicrystal models to sample a wide variety of interfacial sites (grain boundary) in NbMoTaW and explore emergent trends in interfacial segregation and the underlying structural and chemical driving factors. Sampling hundreds of bicrystals along the [001] symmetric tilt axis and analyzing more than one hundred and thirty thousand grain boundary sites with a variety of local atomic environments, we uncover segregation trends in NbMoTaW. While Nb is the dominant segregant, more notable are the segregation patterns that deviate from expected behavior and mark situations where local structural and chemical driving forces lead to interesting segregation events. For example, incomplete depletion of Ta in low-angle boundaries results from chemical pinning due to favorable local compositional environments associated with chemical short-range ordering. Finally, machine learning models capturing and comparing the structural and chemical features of interfacial sites are developed to weighmore »their relative importance and contributions to segregation tendency, revealing a significant increase in predictive capability when including local chemical information. Overall, this work, highlighting the complex interplay between the local grain boundary structure and chemical short-range ordering, suggests tunable segregation and chemical ordering by tailoring grain boundary structure in multi-principal element alloys.« less
    Free, publicly-accessible full text available December 21, 2023
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