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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 fusion applications. However, the vast compositional space…

Materials Science · Physics 2025-05-14 Fei Shuang , Yucheng Ji , Zixiong Wei , Chaofang Dong , Wei Gao , Luca Laurenti , Poulumi Dey

Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…

Materials Science · Physics 2026-03-26 Damien K. J. Lee , Yann L. Müller , Anirudh Raju Natarajan

Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…

Multi-principal element materials (MPEMs) have been attracting a rapidly growing interest due to their exceptional performance under extreme conditions, from cryogenic conditions to extreme-high temperatures and pressures. Despite the…

Materials Science · Physics 2022-11-28 Okan K. Orhan , Mewael Isiet , Mauricio Ponga , David D. O'Regan

There is intense interest in uncovering design rules that govern the formation of various structural phases as a function of chemical composition in multi-principal element alloys (MPEAs). In this paper, we develop a machine learning (ML)…

Materials Science · Physics 2022-06-22 Kyungtae Lee , Mukil Ayyasamy , Paige Delsa , Timothy Q. Hartnett , Prasanna V. Balachandran

Nanoscale multi-phase microstructures observed in multi-principal element alloys (MPEAs) such as $\rm AlMo_{0.5}NbTa_{0.5}TiZr$, $\rm Al_{0.5}NbTa_{0.8}Ti_{1.5}V_{0.2}Zr$, $\rm TiZrNbTa$, $\rm AlCoCrFeNi$ and $\rm…

Materials Science · Physics 2023-04-12 Shalini Roy Koneru , Kamalnath Kadirvel , Hamish Fraser , Yunzhi Wang

Multi-Principal Element Alloys (MPEAs) have emerged as an exciting area of research in materials science in the 2020s, owing to the vast potential for discovering alloys with unique and tailored properties enabled by the combinations of…

Materials Science · Physics 2024-08-15 Brent Vela , Trevor Hastings , Raymundo Arróyave

Controlling microstructure in fusion-based metal additive manufacturing (AM) remains a challenge due to numerous parameters directly impacting solidification conditions. Multiprincipal element alloys (MPEAs) offer a vast compositional…

While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use to search for optimal trade-offs between competing properties is hampered by high…

Materials Science · Physics 2024-07-25 Franco Moitzi , Lorenz Romaner , Max Hodapp , Andrei V. Ruban , Oleg E. Peil

Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…

Refractory multi-principal element alloys (MPEAs) have exceptional mechanical properties, including high strength-to-weight ratio and fracture toughness, at high temperatures. Here, we elucidate the complex interplay between segregation,…

Materials Science · Physics 2020-05-18 Xiang-Guo Li , Chi Chen , Hui Zheng , Yunxing Zuo , Shyue Ping Ong

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

Materials Science · Physics 2025-01-27 Md Rajib Khan Musa , Yichen Qian , Jie Peng , David Cereceda

Researchers attributed the orderly arranged nanoscale phases observed in many multi-principal element alloys (MPEAs) to spinodal/spinodal-mediated phase transformation pathways. However, spinodal decomposition is not well understood in…

Materials Science · Physics 2023-04-14 Kamalnath Kadirvel , Shalini Roy Koneru , Yunzhi Wang

The recently developed refractory multi-principle element alloy (MPEA), AlMo$_{0.5}$NbTa$_{0.5}$TiZr, shows an interesting microstructure with cuboidal precipitates of a disordered phase (${\beta}$, bcc) coherently embedded in an ordered…

Materials Science · Physics 2021-11-04 Kamalnath Kadirvel , Zachary Kloenne , Jacob K Jensen , Hamish Fraser , Yunzhi Wang

Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast compositional and configurational complexity. Here, we…

Materials Science · Physics 2025-10-21 Yan Liu , Jiantao Wang , Hongkun Deng , Yan Sun , Xing-Qiu Chen , Peitao Liu

Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…

Materials Science · Physics 2022-09-12 Mauricio Ponga , Mohamed Hendy , Okan K. Orhan , Swarnava Ghosh

Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…

Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…

Materials Science · Physics 2022-04-29 Ankit Roy , Prashant Singh , Ganesh Balasubramanian , Duane D. Johnson

This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…

Materials Science · Physics 2025-10-10 Mariano Casas-Luna , Dalibor Preisler , Jiří Kozlík , Josef Stráský

Multi-principal element alloys (MPEAs) are produced by combining metallic elements in what is a diverse range of proportions. MPEAs reported to date have revealed promising performance due to their exceptional mechanical properties.…

Materials Science · Physics 2023-08-16 R. Tan , Z. Li , S. Zhao , N. Birbilis
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