Role of interface morphology on the martensitic transformation in pure Fe

Using classical molecular dynamics simulations, we study austenite to ferrite phase transformation in iron, focusing on the role of interface morphology. We compare two different morphologies; a \textit{flat} interface in which the two phases are joined according to Nishiyama-Wasserman orientation relationship vs. a \textit{ledged} one, having steps similar to the vicinal surface. We identify the atomic displacements along a misfit dislocation network at the interface leading to the phase transformation. In case of \textit{ledged} interface, stacking faults are nucleated at the steps, which hinder the interface motion, leading to a lower mobility of the inter-phase boundary, than that of flat interface. Interestingly, we also find the temperature dependence of the interface mobility to show opposite trends in case of \textit{flat} vs. \textit{ledged} boundary. We believe that our study is going to present a unified and comprehensive view of martensitic transformation in iron with different interface morphology, which is lacking at present, as \textit{flat} and \textit{ledged} interfaces are treated separately in the existing literature.Comment: 10 pages, 9 figure

Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study

Ammonia (NH[subscript 3]) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers (E[subscript b]) of the relevant elementary processes. The full mechanism of the exact reaction path was divided into five steps (adsorption, dissociation, surface migration, penetration, and diffusion) on an Fe (100) surface pre-covered with nitrogen. The energy barrier (E[subscript b]) depended on the N surface coverage. The DFT results were subsequently employed as a database for the kMC simulations. We then evaluated the NH[subscript 3] nitridation rate on the N pre-covered Fe surface. To determine the conditions necessary for a rapid NH[subscript 3] nitridation rate, the eight reaction events were considered in the kMC simulations: adsorption, desorption, dissociation, reverse dissociation, surface migration, penetration, reverse penetration, and diffusion. This study provides a real-time-scale simulation of NH[subscript 3] nitridation influenced by nitrogen surface coverage that allowed us to theoretically determine a nitrogen coverage (0.56 ML) suitable for rapid NH[subscript 3] nitridation. In this way, we were able to reveal the coverage dependence of the nitridation reaction using the combined DFT and kMC simulations.Korea (South). Ministry of Education, Science and Technology (MEST) (National Research Foundation of Korea. 2011-0028612

Solute Segregation in a Moving Grain Boundary: A Novel Phase-Field Approach

We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in various segregation profiles that agree with Cahn solute drag theory. Furthermore, we explore how different segregation profiles evolve at varying GB velocities owing to the inequality of the atomic flux of solute between the front and back faces of the moving grain boundary. We highlight velocity variations among segregation profiles in low and high-velocity regimes. This model reveals how grain boundary segregation affects grain growth, providing insights for future alloy desig

Stress-driven crystallization via shear-diffusion transformations in a metallic glass at very low temperatures

At elevated temperatures, glasses crystallize via thermally activated diffusion. However, metallic glasses can also undergo deformation-induced crystallization at very low temperatures. Here we demonstrate the crystallization of Al[subscript 50]Fe[subscript 50] metallic glasses under cyclic deformation at 50 K using molecular dynamics simulations and reveal the underlying atomic-scale processes. We demonstrate that stress-driven nonaffine atomic rearrangements, or shear diffusion transformation (SDT) events, lead to successive metabasin-to-metabasin transitions and long-range ordering. We also illustrate that the nucleation and growth of the crystal proceed via collective attachment of ordered clusters, advancing the amorphous/crystal interface in an intermittent manner. The cooperative nature of the steplike crystallization is attributed to the large activation volume of Eshelby transformations which generate as a by-product nonaffine diffusive atomic displacements that accumulate over loading cycles. The dual nature of shear (affine) and diffusion (nonaffine) in low-temperature stress-driven SDT events thus unifies inelasticity with crystallization.National Basic Research Program of China (973 Program) (Grant 2012CB619402)National Basic Research Program of China (111 Program) (Grant B06025)National Science Foundation (U.S.) (Grant DMR-1120901)National Science Foundation (U.S.) (Grant DMR-1410636

Ameliorated chest drain wound closure in patients undergoing uniportal thoracoscopic pulmonary resection

BackgroundAlthough uniportal video-assisted thoracoscopic surgery (VATS) has been performed for a wide array of thoracic diseases, unsightliness and poor wound healing often occur, particularly when a chest drain is placed postoperatively. Different chest drain wound closure (CWC) methods have been introduced with the benefits of cosmesis and patient satisfaction. We aimed to describe our improved CWC technique in this setting and assess its efficacy.MethodsA total of consecutive 334 patients undergoing uniportal VATS pulmonary resection with single chest drain placement were investigated from 2016 to 2021. The techniques for CWC were classified into the conventional method (35 patients, group A), continuous suture with removal-free stitches (122 patients, group B), and continuous suture with removal-free barbed suture plus topical skin adhesives (177 patients, group C). Perioperative data and complications related to CWC were analyzed.ResultsGroup C had a significantly shorter operative time, postoperative hospital stay, and chest tube days than groups A and B (all p < 0.01). In terms of chest tube-related complications, there were no statistically significant differences in post-removal pneumothorax, subcutaneous emphysema, incisional effusion leakage, wound dehiscence, or infection. Overall, significant differences in scar scale scores were observed between the groups, where the ameliorated group C was superior to the conventional group A (p < 0.01).ConclusionThe improved CWC technique using continuous sutures with removal-free barbed sutures and topical skin adhesives is simple, safe, and effective. This may be a favorable CWC strategy when performing uniportal VATS, with enhanced patient satisfaction

Microyielding of Core-Shell Crystal Dendrites in a Bulk-metallic-glass Matrix Composite

In-situ synchrotron x-ray experiments have been used to follow the evolution of the diffraction peaks for crystalline dendrites embedded in a bulk metallic glass matrix subjected to a compressive loading-unloading cycle. We observe irreversible diffraction-peak splitting even though the load does not go beyond half of the bulk yield strength. The chemical analysis coupled with the transmission electron microscopy mapping suggests that the observed peak splitting originates from the chemical heterogeneity between the core (major peak) and the stiffer shell (minor peak) of the dendrites. A molecular dynamics model has been developed to compare the hkl-dependent microyielding of the bulk metallic-glass matrix composite. The complementary diffraction measurements and the simulation results suggest that the interface, as Maxwell damper, between the amorphous matrix and the (211) crystalline planes relax under prolonged load that causes a delay in the reload curve which ultimately catches up with the original path