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1. In situ TEM observations and molecular dynamics simulations of deformation defect activities in Mg via nanoindentation

   https://doi.org/10.1016/j.jma.2023.08.013  

   Lai, Yi-Cheng; Ying, Yubin; Yadav, Digvijay; Guerrero, Jose; Hu, Yong-Jie; Xie, Kelvin Y. (December 2023, Journal of Magnesium and Alloys)

   In this work, we performed in situ nanoindentation in TEM to capture the real-time 〈c + a〉 dislocation and twinning activities in pure Mg during loading and unloading. We demonstrated that the screw component of 〈c + a〉 dislocations glides continuously, while the edge components rapidly become sessile during loading. The twin tip propagation is intermittent, whereas the twin boundary migration is more continuous. During unloading, we observed the elastic strain relaxation causes both 〈c + a〉 dislocation retraction and detwinning. Moreover, we note that the plastic zone comprised of 〈c + a〉 dislocations in Mg is well-defined, which contrasts with the diffused plastic zones observed in face-centered cubic metals under the nanoindentation impressions. Additionally, molecular dynamics simulations were performed to study the formation and evolution of deformation-induced crystallographic defects at the early stages of indentation. We observed that, in addition to 〈a〉 dislocations, the I1 stacking fault bounded with a 〈1/2c+p〉 Frank loop can be generated from the plastic zone ahead of the indenter, and potentially serve as a nucleation source for abundant 〈c + a〉 dislocations observed experimentally. These new findings are anticipated to provide new knowledge on the deformation mechanisms of Mg, which are difficult to obtain through conventional ex situ approaches. These observations may serve as a baseline for simulation work that investigate the dynamics of 〈c + a〉 dislocation slip and twinning in Mg and alloys. 

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2. Dislocation mechanisms in strengthening and softening of nanotwinned materials

   https://doi.org/10.1063/5.0138379  

   Wang, Han; Rimoli, Julian J.; Cao, Penghui (February 2023, Journal of Applied Physics)

   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. 

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3. Deformation Behaviors in Single BCC‐Phase Refractory Multi‐Principal Element Alloys under Dynamic Conditions

   https://doi.org/10.1002/advs.202508180  

   Lee, Chanho; Neelakandan, Deva Prasaad; Xie, Dongyue; Li, Juntan; Wu, Chia‐Yi; Huang, Aomin; Kang, Leeseung; Xu, Shuozhi; Prorok, Barton C; Kim, Dong‐Joo; et al (September 2025, Advanced Science)

   Abstract The mechanical behavior and microstructural evolution of a BCC‐phase NbTaTiV refractory multi‐principal element alloy (RMPEA) is studied over a wide range of strain rates (10⁻³to 10³s⁻¹) and temperatures (room temperature to 850 °C). The mechanical property of present RMPEA shows less strain‐rate dependence and strong resistance to softening at high temperatures. Under high strain‐rate loading, the formation of thin type‐I twins is observed, which could lead to an increase in strain‐hardening rates. However, this hardening mechanism competes with adiabatic heating effects, resulting in the deterrence of strain‐hardening behaviors. In contrast, substantial strain‐hardening occurs at cryogenic temperatures due to the formation of twins, which act as stronger barriers to dislocation motion and interact with each other. To further understand the different strain‐hardening behaviors, density functional theory (DFT) calculations predict relatively low stacking fault energies and high twinning stress for the NbTaTiV RMPEA. 

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4. Deformation-induced crystalline-to-amorphous phase transformation in a CrMnFeCoNi high-entropy alloy

   https://doi.org/10.1126/sciadv.abe3105  

   Wang, Hao; Chen, Dengke; An, Xianghai; Zhang, Yin; Sun, Shijie; Tian, Yanzhong; Zhang, Zhefeng; Wang, Anguo; Liu, Jinqiao; Song, Min; et al (March 2021, Science Advances)

   null (Ed.)

   The Cantor high-entropy alloy (HEA) of CrMnFeCoNi is a solid solution with a face-centered cubic structure. While plastic deformation in this alloy is usually dominated by dislocation slip and deformation twinning, our in situ straining transmission electron microscopy (TEM) experiments reveal a crystalline-to-amorphous phase transformation in an ultrafine-grained Cantor alloy. We find that the crack-tip structural evolution involves a sequence of formation of the crystalline, lamellar, spotted, and amorphous patterns, which represent different proportions and organizations of the crystalline and amorphous phases. Such solid-state amorphization stems from both the high lattice friction and high grain boundary resistance to dislocation glide in ultrafine-grained microstructures. The resulting increase of crack-tip dislocation densities promotes the buildup of high stresses for triggering the crystalline-to-amorphous transformation. We also observe the formation of amorphous nanobridges in the crack wake. These amorphization processes dissipate strain energies, thereby providing effective toughening mechanisms for HEAs. 

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5. On the Evolution of Nano-Structures at the Al–Cu Interface and the Influence of Annealing Temperature on the Interfacial Strength

   https://doi.org/10.3390/nano12203658  

   Wang, Xiaoli; Cheng, Guang; Zhang, Yang; Wang, Yuxin; Liao, Wenjun; Venkatesh, T. A. (October 2022, Nanomaterials)

   Molecular dynamics (MD) simulations are invoked to simulate the diffusion process and microstructural evolution at the solid–liquid, cast-rolled Al–Cu interfaces. K-Means clustering algorithm is used to identify the formation and composition of two types of nanostructural features in the Al-rich and Cu-rich regions of the interface (i.e., the intermetallic Al2Cu near the Al-rich interface and the intermetallic Al4Cu9 near the Cu-rich interface). MD simulations are also used to assess the effects of annealing temperature on the evolution of the compositionally graded microstructural features at the Al–Cu interfaces and to characterize the mechanical strength of the Al–Cu interfaces. It is found that the failure of the Al–Cu interface takes place at the Al-rich side of the interface (Al2Cu–Al) which is mechanically weaker than the Cu-rich side of the interface (Cu–Al4Cu9), which is also verified by the nanoindentation studies of the interfaces. Centrosymmetry parameter analyses and dislocation analyses are used to understand the microstructural features that influence deformation behavior leading to the failure of the Al–Cu interfaces. Increasing the annealing temperature reduces the stacking fault density at the Al–Cu interface, suppresses the generation of nanovoids which are precursors for the initiation of fracture at the Al-rich interface, and increases the strength of the interface. 

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