Effect of Inherent Mg/Ti Interface Structure on Element Segregation and Bonding Behavior: An Ab Initio Study

Materials, Год журнала: 2025, Номер 18(2), С. 409 - 409

Опубликована: Янв. 16, 2025

To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates inherent Mg/Ti formed during solidification of supercooled melt on a (0001)Ti substrate using ab initio molecular dynamics (AIMD) simulations and density function theory (DFT) calculation. The resulting exhibits an orientation relationship 0001Mg//0001Ti with lattice mismatch approximately 8%. Detailed characterizations reveal occurrences 0001Mg plane rotation vacancy formation to overcome at while allowing atoms occupy energetically favorable hollow sites above atomic layer. diffusion behaviors rare-earth elements Gd Y was examined climbing image nudged elastic band (CI-NEB) method, demonstrating strong segregation tendency towards promoted by structure. Additionally, calculated Griffith work indicates enhanced interfacial adhesion due Y, which is beneficial for mechanical properties composite.

Язык: Английский

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Bifunctional Synergistic Mg@SnSb SEI for Low Interfacial Reaction Energy Barriers and Stable Cycling of High‐Performance Rechargeable Magnesium Batteries

Advanced Functional Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 17, 2025

Abstract The formation of a stable passivation layer and the strong electrostatic interactions impede diffusion magnesium ions (Mg 2+ ) at Mg anode surface. Construction an artificial solid electrolyte interphase (SEI) presents promising approach to overcome these limitations. This study develops synergistic structurally Mg@SnSb SEI through in situ reaction between Tin trifluoromethanesulfonate antimony chloride (Sn(OTf) 2 ‐SbCl 3 ‐based) electrolyte, featuring low LUMO (lowest unoccupied molecular orbital). formed multi‐phase effectively reduces interfacial barriers facilitates during both plating stripping processes. Additionally, nano‐grained microstructure enhances uniformity plating/stripping suppresses decomposition OTf anions DME solvent molecules. incorporating exhibits exceptionally overpotential less than 0.07 V ultra‐long cycle life exceeding 1500 h. In full‐cell tests using Mg@SnSb||Mo 6 S 8 , system achieved exceptional electrochemical performance, maintaining over 94% its initial capacity after more 400 cycles.

Язык: Английский

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Free water based high capacity aqueous magnesium ion battery with nano-amorphized cathodic V6O13@Mg-MnO2 in the presence of Cl-

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 161725 - 161725

Опубликована: Март 1, 2025

Язык: Английский

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Recent advancements in high-performance and durable electrodes materials for magnesium-ion batteries

Coordination Chemistry Reviews, Год журнала: 2025, Номер 538, С. 216702 - 216702

Опубликована: Апрель 21, 2025

Язык: Английский

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The enhanced conductivity and corrosion resistance of hydrogen-free carbon-based nanocomposite coatings

Journal of Power Sources, Год журнала: 2025, Номер 644, С. 237124 - 237124

Опубликована: Апрель 23, 2025

Язык: Английский

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Rechargeable magnesium batteries: Overcoming challenges for high-efficiency energy applications

Journal of Energy Storage, Год журнала: 2025, Номер 126, С. 117079 - 117079

Опубликована: Май 17, 2025

Язык: Английский

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Self-Healable, High-Stability Anode for Rechargeable Magnesium Batteries Realized by Graphene-Confined Gallium Metal

Nano Letters, Год журнала: 2024, Номер 24(35), С. 10734 - 10741

Опубликована: Авг. 23, 2024

In this work, a self-healable, high-stability anode material for rechargeable magnesium batteries (RMBs) has been developed by introducing core–shell structure of Ga confined reduced graphene oxide (Ga@rGO). Via Ga@rGO anode, specific capacity 150 mAh g–1 at current 0.5 A stable up to 1200 cycles room temperature and 100 under an ultrahigh 1 700 slightly elevated 40 °C have achieved. Additionally, the rate, high-cycling stability, long-cycle life are attributed stabilized structure; such low-cost, simple, environmentally friendly direct drop coating (DDC) method is maximize original state active materials. Remarkably, self-healing ability anodes still presented charging current. This promising development high rate stability RMBs.

Язык: Английский

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Realizing high-stability anodes for rechargeable magnesium batteries via in situ-formed nanoporous Bi and nanosized Sn

Journal of Materials Chemistry A, Год журнала: 2024, Номер 12(39), С. 26890 - 26901

Опубликована: Янв. 1, 2024

Nanoporous Bi and nanosized Sn are formed in situ by the synergistic effect of Bi–Sn phase separation, defects Mg 2+ insertion/extraction reaction for high performance battery anodes.

Язык: Английский

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Great Impetus of Microscopic Theoretical Analyses for the Advancement of Magnesium-based Batteries

Energy storage materials, Год журнала: 2024, Номер 74, С. 103918 - 103918

Опубликована: Ноя. 22, 2024

Язык: Английский

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