Exploring the high entropy alloy concept in (AlTiVNbCr)N

Yalamanchili, Kumar; Wang, F.; Schramm, I.C.; Andersson, Jonathan; Johansson-Jöesaar, Mats P.; Tasnádi, Ferenc; Mücklich, F.; Ghafoor, Naureen; Odén, Magnus

doi:10.1016/j.tsf.2017.06.029

Cited by 30 publications

(12 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…4. 52 This observation shows that the homogeneous solid solution attained from deposition was metastable and not stabilized by the entropy of mixing, which would increase with increasing temperature. Unfortunately, not many similar studies have been made; therefore, it is not possible to give any general conclusions other than that kinetic stabilization during growth also plays an important role for the formation of solid solutions in multi-component coatings.…”

Section: Journal Of Applied Physicsmentioning

confidence: 89%

Multi-component and high-entropy nitride coatings—A promising field in need of a novel approach

Lewin

2020

Journal of Applied Physics

View full text Add to dashboard Cite

Multi-component and high-entropy nitrides are a growing field with a promise of new functional materials. The interest in the field was sparked by the adjacent field of high-entropy and multi-component alloys, and the promise consists of both demonstrated properties and a possibly very large freedom for materials design. These promises, however, also come with new challenges connected to the vast available experimental space, which is inherent in multi-component materials. Traditional materials science methodologies will be slow to make appreciable progress in such an environment. A novel approach is needed to meet the challenges of the hyperdimensional compositional space. Recent developments within the fields of information technology can give materials science the tools needed. This Perspective article summarizes the state of the art in the field of multi-component nitride materials, focusing on coatings where solid solution phases with simple crystal structures are formed. Furthermore, it outlines the present research challenges that need to be addressed to move the field forward and suggests that there is a need to combine the traditional knowledge-driven materials science methodology with new data-driven methodologies. The latter would include advanced data-handling with artificial intelligence and machine learning to assist in the evaluation of large, shared datasets from both experimental and theoretical work. Such a change in the methodology will be a challenge but will be needed in order to fully realize the full potential of multi-component (nitride) materials.

show abstract

Section: Journal Of Applied Physicsmentioning

confidence: 89%

Multi-component and high-entropy nitride coatings—A promising field in need of a novel approach

Lewin

2020

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…arc deposition [15] and AlCrMoTiZrN 5 (EFA ¼ 57 atom eV À1 ) synthesized by reactive radio-frequency magnetron sputtering. [23] The other eight compositions, to our best knowledge, have not been synthesized yet and may worth further experimental investigation.…”

Section: Resultsmentioning

confidence: 99%

“…[ 11–13 ] There are ten HEN compositions with EFA > 50 (Table S1, Supporting Information), around 18% of the 56 compositions investigated. Among these ten HEN compositions, two of them have been reported as single‐phase HENs, which are AlCrNbTiVN 5 (EFA = 93 atom eV −1 ) synthesized by reactive arc deposition [ 15 ] and AlCrMoTiZrN 5 (EFA = 57 atom eV −1 ) synthesized by reactive radio‐frequency magnetron sputtering. [ 23 ] The other eight compositions, to our best knowledge, have not been synthesized yet and may worth further experimental investigation.…”

Section: Resultsmentioning

confidence: 99%

“…However, it is possible to incorporate Si into a single-phase HEN, [6] probably due to the entropy stabilization. [14,15] It is worth noting that rock-salt B1 phase for some mononitrides (e.g., NbN and TaN) has been reported only at high temperatures. [16] As these materials are generally synthesized at high temperatures, here, we still use B1 structure.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Prediction of Single‐Phase High‐Entropy Nitrides from First‐Principles Calculations

Huang

Shao

Liu

2021

Physica Status Solidi (b)

View full text Add to dashboard Cite

Entropy‐forming ability (EFA) is used as a descriptor to identify possible single‐phase high‐entropy nitrides (HENs) from eight cation candidates Al, Si, Ti, V, Cr, Zr, Nb, and Mo. Around 56 five‐cation HEN compositions using density functional theory calculations of 2744 ten‐atom supercells are evaluated. Ten HEN compositions with high EFA values are identified, and among them AlCrNbTiVN5 has the highest EFA value. Cation‐nitrogen bond length statistics shows that HENs with small lattice distortion tend to have large EFA values. The elemental dependence analysis shows that silicon introduces largest lattice distortion and hence small EFA values, which provides useful guidance for element selection of single‐phase HENs.

show abstract

“…They also calculated the temperature dependent free energy values of different crystal structures and magnetic states, and temperature dependent vibrational entropy, magnetic entropy, and electronic entropy [52]. In other examples, Niu et al [53] calculated the mixing enthalpy and lattice constant of NiFeCrCo, Yalamanchili et al [54] studied the configurational entropy of (AlTiVNbCr)N, Jiang and Uberuaga [55] developed an ab-initio based small set of ordered structures (SSOS) and calculated the instability energies as energy difference between fcc and bcc structures for different bcc MPE alloys, Tian et al [56] studied the similar energy difference for number of CoMoW-based MPE alloys, Li et al [57] calculated the hcp-fcc energy difference, lattice vibration, and magnetic entropy of Co 20 Cr 20 Fe 40-x Mn 20 Ni x MPE alloys, Heidelmann et al [58] determined the stable structures for matrix and inter-grain phases of ZrNbTiTaHf, and Mu et al [59] computed the lattice constants of five different refractory MPE alloys, all using first-principles calculations.…”

Section: Phase Equilibria and Crystal Structures Of Mpe Alloysmentioning

confidence: 99%

A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys

Kivy

Hong

Zaeem

2019

Metals

View full text Add to dashboard Cite

Multi-principal element (MPE) alloys can be designed to have outstanding properties for a variety of applications. However, because of the compositional and phase complexity of these alloys, the experimental efforts in this area have often utilized trial and error tests. Consequently, computational modeling and simulations have emerged as power tools to accelerate the study and design of MPE alloys while decreasing the experimental costs. In this article, various computational modeling tools (such as density functional theory calculations and atomistic simulations) used to study the nano/microstructures and properties (such as mechanical and magnetic properties) of MPE alloys are reviewed. The advantages and limitations of these computational tools are also discussed. This study aims to assist the researchers to identify the capabilities of the state-of-the-art computational modeling and simulations for MPE alloy research.

show abstract

Exploring the high entropy alloy concept in (AlTiVNbCr)N

Cited by 30 publications

References 43 publications

Multi-component and high-entropy nitride coatings—A promising field in need of a novel approach

Multi-component and high-entropy nitride coatings—A promising field in need of a novel approach

Prediction of Single‐Phase High‐Entropy Nitrides from First‐Principles Calculations

A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys

Contact Info

Product

Resources

About