New modified embedded-atom method interatomic potential to understand deformation behavior in VNbTaTiZr refractory high entropy alloy

Nitol, Mashroor S.; Echeverria, Marco J.; Dang, Khanh; Baskes, Michael I.; Fensin, Saryu J.

doi:10.1016/j.commatsci.2024.112886

Cited by 3 publications

(1 citation statement)

References 67 publications

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“…These properties are a consequence of the variability in lattice distortion, which varies with composition and crystallographic structure. The vast compositional range of HEAs presents myriad opportunities for materials design, capturing the attention of researchers focused on deciphering and leveraging the connection between lattice distortion and material attributes [31,70,71].…”

Section: Properties Of High-entropy Alloysmentioning

confidence: 99%

A Modern Approach to HEAs: From Structure to Properties and Potential Applications

Nartita,

Ionita,

Demetrescu

2024

Crystals

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High-entropy alloys (HEAs) are advanced materials characterized by their unique and complex compositions. Characterized by a mixture of five or more elements in roughly equal atomic ratios, these alloys diverge from traditional alloy formulations that typically focus on one or two principal elements. This innovation has paved the way for subsequent studies that have expanded our understanding of HEAs, highlighting the role of high mixing entropy in stabilizing fewer phases than expected by traditional phase prediction methods like Gibbs’s rule. In this review article, we trace the evolution of HEAs, discussing their synthesis, stability, and the influence of crystallographic structures on their properties. Additionally, we highlight the strength–ductility trade-off in HEAs and explore strategies to overcome this challenge. Moreover, we examine the diverse applications of HEAs in extreme conditions and their promise for future advancements in materials science.

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Section: Properties Of High-entropy Alloysmentioning

confidence: 99%

A Modern Approach to HEAs: From Structure to Properties and Potential Applications

Nartita,

Ionita,

Demetrescu

2024

Crystals

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Atomistic Simulations of the Shock and Spall Behavior of the Refractory High-Entropy Alloy HfNbTaTiZr

Thürmer,

Deluigi,

Urbassek

et al. 2024

High Entropy Alloys & Materials

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Using molecular dynamics simulation, we study the effect of a shock wave on the refractory high-entropy alloy HfNbTaTiZr. A single-crystalline sample, shocked along the [001] direction, is considered. The initial compression leads to only weak dislocation activity and a bcc $$\rightarrow$$ → hcp transformation in some regions of the sample. After the shock wave is reflected from the free back surface of the sample, hcp transforms back to bcc, and twins are formed in the bcc phase. The sample spalls under the high tensile pressures developing after wave reflection. In this stage, we observe dislocation activity from the twin boundaries and inside the nanograins generated by twinning. Under the large tensile stresses, some fcc phase appears together with disordered amorphous regions where voids nucleate and lead to spall. The fracture surfaces follow the twin boundaries set up in the compression phase. The spall strength is similar to the one found in simulations of other bcc metals at similar strain rates. Similar simulations for the equiatomic HfNbTaZr HEA show the same qualitative behavior, with twins and reduced dislocation activity, but without phase transformations.

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Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

Borges,

Ritchie,

Asta

2024

Sci. Adv.

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Controlling the balance between strength and damage tolerance in high-entropy alloys (HEAs) is central to their application as structural materials. Materials discovery efforts for HEAs are therefore impeded by an incomplete understanding of the chemical factors governing this balance. Through first-principles calculations, this study explores factors governing intrinsic ductility of a crucial subset of HEAs—those with a body-centered cubic (bcc) crystal structure. Analyses of three sets of bcc HEAs comprising nine different compositions reveal that alloy chemistry profoundly influences screw dislocation core structure, dislocation vibrational properties, and intrinsic ductility parameters derived from unstable stacking fault and surface energies. Key features in the electronic structure are identified that correlate with these properties: the fraction of occupied bonding states and bimodality of the d-orbital density of states. The findings enhance the fundamental understanding of the origins of intrinsic ductility and establish an electronic structure–based framework for computationally accelerated materials discovery and design.

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New modified embedded-atom method interatomic potential to understand deformation behavior in VNbTaTiZr refractory high entropy alloy

Cited by 3 publications

References 67 publications

A Modern Approach to HEAs: From Structure to Properties and Potential Applications

A Modern Approach to HEAs: From Structure to Properties and Potential Applications

Atomistic Simulations of the Shock and Spall Behavior of the Refractory High-Entropy Alloy HfNbTaTiZr

Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

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