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cond-mat.mtrl-sci2026

Real-space overlap is not enough: ambiguity in nanobeam iterative ptychography

Stephanie M. Ribet, Mohsen Danaie, Willem P. M. de Kleijne +5

High-resolution iterative ptychography typically relies on a well-aligned, high-convergence-angle electron probe. Here we explore whether it can instead be performed at small conve…

cond-mat.mtrl-sci2026★ 1 cited

Benchmarking Chemically Scalable Machine-Learning Interatomic Potentials for Large-Scale Simulations of Multicomponent Alloys

Fei Shuang, Penghua Ying, Kai Liu +5

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are essential for atomistic simulations of compositionally complex alloys, but their deployment in l…

cond-mat.mtrl-sci2025

A Geometric Pathway for Tuning Ferroelectric Properties via Polar State Reconfiguration

Hao-Cheng Thong, Bo Wu, Fan Hu +7

We report the discovery of a geometric pathway for tuning ferroelectric properties through thermally driven reconfiguration between coexisting polar states in Li-substituted NaNbO3…

cond-mat.mtrl-sci2025★ 9 cited

Interplay of energy and charge transfer in WSe2/CrSBr heterostructures

José Roberto de Toledo, Caique Serati de Brito, Barbara L. T. Rosa +12

Van der Waals heterostructures (vdWHs) composed of transition-metal dichalcogenides (TMDs) and layered magnetic semiconductors offer great opportunities to manipulate exciton and v…

cond-mat.mtrl-sci2025★ 8 cited

Hydrogen-based direct reduction of multicomponent oxides: Insights from powder and pre-sintered precursors toward sustainable alloy design

Shiv Shankar, Barak Ratzker, Yan Ma +1

The co-reduction of metal oxide mixtures using hydrogen as a reductant in conjunction with compaction and sintering of the evolving metallic blends offers a promising alternative t…

cond-mat.mtrl-sci2025

PdNeuRAM: forming-free, multi-bit Pd/HfO2 ReRAM for energy-efficient neuromorphic computing

Erbing Hua, Theofilos Spyrou, Majid Ahmadi +11

Memristor technology shows great promise for energy-efficient computing, yet it grapples with challenges like resistance drift and inherent variability. For filamentary Resistive R…

cond-mat.mtrl-sci2025★ 5 cited

Defect analysis of the - to -GaO phase transition

Umutcan Bektas, Maciej O. Liedke, Huan Liu +7

In this study, we investigate the ion-irradiation-induced phase transition in gallium oxide (Ga2O3) from the to the phase, the role of defects during the transformation, an…

cond-mat.mtrl-sci2025★ 11 cited

Toward Sustainable Polymer Design: A Molecular Dynamics-Informed Machine Learning Approach for Vitrimers

Yiwen Zheng, Agni K. Biswal, Yaqi Guo +5

Vitrimer is an emerging class of sustainable polymers with self-healing capabilities enabled by dynamic covalent adaptive networks. However, their limited molecular diversity const…

cond-mat.mtrl-sci2025★ 29 cited

Amorphous to Crystalline Transformation: How Cluster Aggregation Drives the Multistep Nucleation of ZIF-8

Sambhu Radhakrishnan, Flip de Jong, Estelle Becquevort +11

Nucleation, the pivotal first step of crystallization, governs essential characteristics of crystallization products, including size distribution, morphology, and polymorphism. Whi…

cond-mat.mtrl-sci2025★ 4 cited

Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model

Mariana Rossi, Kevin Rossi, Alan M. Lewis +2

A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symme…

cond-mat.mtrl-sci2025★ 14 cited

Universal machine learning interatomic potentials poised to supplant DFT in modeling general defects in metals and random alloys

Fei Shuang, Zixiong Wei, Kai Liu +2

Recent advances in machine learning, combined with the generation of extensive density functional theory (DFT) datasets, have enabled the development of universal machine learning…

cond-mat.mtrl-sci2024★ 15 cited

Roadmap on Quantum Magnetic Materials

Antonija Grubišić-Čabo, Marcos H. D. Guimarães, Dmytro Afanasiev +36

Fundamental research on two-dimensional (2D) magnetic systems based on van der Waals materials has been gaining traction rapidly since their recent discovery. With the increase of…

cond-mat.mtrl-sci2024★ 18 cited

Modeling Extensive Defects in Metals through Classical Potential-Guided Sampling and Automated Configuration Reconstruction

Fei Shuang, Kai Liu, Yucheng Ji +3

Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurately modeling these extensive defects is crucial for understanding th…

cond-mat.mtrl-sci2024★ 6 cited

Artificial Intelligence-Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Marc Botifoll, Ivan Pinto-Huguet, Enzo Rotunno +17

(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the…

cond-mat.mtrl-sci2024★ 17 cited

Decoding the hidden dynamics of super-Arrhenius hydrogen diffusion in multi-principal element alloys via machine learning

Fei Shuang, Yucheng Ji, Zixiong Wei +4

Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is essential for advancing clean energy technologies such as H transport, storage, and nuclear…

cond-mat.mtrl-sci2024★ 28 cited

Consistent machine learning for topology optimization with microstructure-dependent neural network material models

Harikrishnan Vijayakumaran, Jonathan B. Russ, Glaucio H. Paulino +1

Additive manufacturing methods together with topology optimization have enabled the creation of multiscale structures with controlled spatially-varying material microstructure. How…

cond-mat.mtrl-sci2024★ 6 cited

Formation mechanisms of single-crystalline InN quantum dots fabricated via droplet epitaxy

P. Aseev, Ž. Gačević, J. M. Mánuel +4

This work presents an experimental and theoretical insight into formation mechanisms of single crystalline wurtzite InN quantum dots (QDs) fabricated via metal droplet epitaxy (DE)…

cond-mat.mtrl-sci2024★ 2 cited

Diversity of Ultrafast Spin Dynamics Near the Tricritical Point in a Ferrimagnetic Gd/FeCo Multilayer

T. G. H. Blank, B. D. Muis, T. Lichtenberg +2

It is found that subtle changes in the external magnetic field and temperature result in dramatic changes in the ultrafast response of spins to a femtosecond laser excitation in a…

cond-mat.mtrl-sci2024★ 76 cited

Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes

Weihang Xie, Zeyu Deng, Zhengyu Liu +3

Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These…

cond-mat.mtrl-sci2023★ 30 cited

AI-guided inverse design and discovery of recyclable vitrimeric polymers

Yiwen Zheng, Prakash Thakolkaran, Agni K. Biswal +6

Vitrimer is a new, exciting class of sustainable polymers with the ability to heal due to their dynamic covalent adaptive network that can go through associative rearrangement reac…

cond-mat.mtrl-sci2023★ 66 cited

Revealing the effects of laser beam shaping on melt pool behaviour in conduction-mode laser melting

Amin Ebrahimi, Mohammad Sattari, Aravind Babu +3

Laser beam shaping offers remarkable possibilities to control and optimise process stability and tailor material properties and structure in laser-based welding and additive manufa…

cond-mat.mtrl-sci2023★ 59 cited

Microstructure evolution and mechanical behavior of Fe-Mn-Al-C low-density steel upon aging

Alexandros Banis, Andrea Gomez, Vitaliy Bliznuk +3

This study focuses on the microstructure's evolution upon different aging conditions of a high-strength low-density steel with a composition of Fe-28Mn-9Al-1C. The steel is hot-rol…

cond-mat.mtrl-sci2023★ 1 cited

Magnetic order in 2D antiferromagnets revealed by spontaneous anisotropic magnetostriction

Maurits J. A. Houmes, Gabriele Baglioni, Makars Šiškins +10

The temperature dependent order parameter provides important information on the nature of magnetism. Using traditional methods to study this parameter in two-dimensional (2D) magne…

cond-mat.mtrl-sci2023★ 16 cited

Single-test evaluation of directional elastic properties of anisotropic structured materials

Jagannadh Boddapati, Moritz Flaschel, Siddhant Kumar +2

When the elastic properties of structured materials become direction-dependent, the number of their descriptors increases. For example, in two-dimensions, the anisotropic behavior…