293 citations · 740 across the 25 of their papers we have counts for
25 papers
Influence of chemistry and structure on interfacial segregation in NbMoTaW with high-throughput atomistic simulations
Ian Geiger, Jian Luo, Enrique J. Lavernia +3
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing a…
High-Entropy Grain Boundaries
Jian Luo, Naixie Zhou
Do high-entropy alloys and ceramics have their grain boundary (GB) counterparts? As the concept of high-entropy grain boundaries (HEGBs) was initially proposed in 2016, this articl…
Computing Grain Boundary 'Phase' Diagrams
Jian Luo
Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase dia…
From High-Entropy Ceramics (HECs) to Compositionally Complex Ceramics (CCCs)
Jian Luo
This invited talk will review a series of our recent studies on high-entropy ceramics (HECs) and compositionally complex ceramics (CCCs) and discuss the future perspective. Various…
Chemical order transitions within extended interfacial segregation zones in NbMoTaW
Doruk Aksoy, Megan J. McCarthy, Ian Geiger +6
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a N…
21-Component Compositionally Complex Ceramics: Discovery of Ultrahigh-Entropy Weberite and Fergusonite Phases and a Pyrochlore-Weberite Transition
Mingde Qin, Heidy Vega, Dawei Zhang +4
Two new high-entropy ceramics (HECs) in the weberite and fergusonite structures, along with unexpected formation of ordered pyrochlore phases with ultrahigh-entropy compositions an…
A New Type of Compositionally Complex M5Si3 Silicides: Cation Ordering and Unexpected Phase Stability
Sashank Shivakumar, Mingde Qin, Dawei Zhang +3
A new type of compositionally complex (medium- or high-entropy) M5Si3 silicides is synthesized. Both (V1/5Cr1/5Nb1/5Ta1/5W1/5)5Si3 and (Ti1/5Zr1/5Nb1/5Mo1/5Hf1/5)5Si3 form single-p…
Emergence of near-boundary segregation zones in face-centered cubic multi-principal element alloys
Megan J. McCarthy, Hui Zheng, Diran Apelian +6
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity…
Accelerating Materials Discovery with Bayesian Optimization and Graph Deep Learning
Yunxing Zuo, Mingde Qin, Chi Chen +4
Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equi…
Bulk High-Entropy Hexaborides
Mingde Qin, Qizhang Yan, Yi Liu +7
For the first time, a group of CaB6-typed cubic rare earth high-entropy hexaborides have been successfully fabricated into dense bulk pellets (>98.5% in relative densities). The sp…
Computing Grain Boundary Diagrams of Thermodynamic and Mechanical Properties
Chongze Hu, Yanwen Li, Zhiyang Yu +1
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, thi…
Grain Boundary Segregation Transitions and Critical Phenomena in Binary Regular Solutions: A Systematics of Complexion Diagrams with Universal Characters
Naixie Zhou, Chongze Hu, Jian Luo
A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, t…
Single-Phase Duodenary High-Entropy Fluorite/Pyrochlore Oxides with an Order-Disorder Transition
Andrew J. Wright, Qingyang Wang, Chongze Hu +3
Improved thermomechanical properties have been reported for various high-entropy oxides containing typically five metal cations. This study further investigates a series of duodena…
Discovery of Electrochemically Induced Grain Boundary Transitions
Jiuyuan Nie, Chongze Hu, Qizhang Yan +1
Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However,…
Decoding Grain Boundary Thermodynamics in High-Entropy Alloys in a 5D Space: Coupled Segregation and Disordering
Chongze Hu, Jian Luo
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (…
High-Entropy Monoborides: Towards Superhard Materials
Mingde Qin, Qizhang Yan, Haoren Wang +2
Single-phase high-entropy monoborides (HEMBs) of the CrB prototype structure have been synthesized for the first time. Reactive spark plasma sintering of ball milled mixtures of el…
A Step Forward from High-Entropy Ceramics to Compositionally Complex Ceramics: A New Perspective
Andrew J. Wright, Jian Luo
High-entropy ceramics (HECs) have quickly gained attention since 2015. To date, nearly all work has focused on five-component, equimolar compositions. This perspective article brie…
Genetic Algorithm-Guided Deep Learning of Grain Boundary Diagrams: Addressing the Challenge of Five Degrees of Freedom
Chongze Hu, Yunxing Zuo, Chi Chen +2
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB prope…
From High-Entropy Ceramics to Compositionally-Complex Ceramics: A Case Study of Fluorite Oxides
Andrew J. Wright, Qingyang Wang, Chuying Huang +3
Using fluorite oxides as an example, this study broadens high-entropy ceramics (HECs) to compositionally-complex ceramics (CCCs) or multi-principal cation ceramics (MPCCs) to inclu…
Size Disorder as a Descriptor for Predicting Reduced Thermal Conductivity in Medium- and High-Entropy Pyrochlores
Andrew J. Wright, Qingyang Wang, Shu-Ting Ko +3
High-entropy ceramics generally exhibit reduced thermal conductivity, but little is known about what controls this suppression and which descriptor can predict it. Herein, 18 mediu…
A High-Entropy Silicide: (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2
Joshua Gild, Jeffrey Braun, Kevin Kaufmann +5
A high-entropy metal disilicide, (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2, has been successfully synthesized. X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), and electron…
A unified theory of grain growth in polycrystalline materials
Jianfeng Hu, Xianhao Wang, Junzhan Zhang +3
Grain growth is a ubiquitous and fundamental phenomenon observed in the cellular structures with the grain assembly separated by a network of grain boundaries, including metals and…
Generating Periodic Grain Boundary Structures: Algorithm and Open-Source Python Library
Jianli Cheng, Jian Luo, Kesong Yang
An algorithm implemented in an open-source python library was developed for building periodic coincidence site lattice (CSL) grain boundary models in a universal fashion. The softw…
Quantum-Accurate Spectral Neighbor Analysis Potential Models for Ni-Mo Binary Alloys and FCC Metals
Xiang-Guo Li, Chongze Hu, Chi Chen +3
In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors sa…