First principle calculation of the effect of Cr, Ti content on the properties of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy

Gao, Yu Fei; Qiao, Linjing; Wu, Dongting; Zhang, Yongang; Zou, Yong

doi:10.1016/j.vacuum.2020.109459

Cited by 29 publications

(7 citation statements)

References 43 publications

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“…A virtual-crystal approximation (VCA) method within the density functional theory (DFT) framework [35] was used to investigate the effect of Ti alloying and crystalline orientation on the modulus of the films from a theoretical perspective. The VCA method is superior in terms of simplicity and efficiency, and has been used in the theoretical research of various alloy systems, including binary [36][37][38] and ternary [39] alloys, high-entropy alloys [40,41], alloy carbides [42,43], and nitrides [44]. In a VCA model of Cr-Ti solid solution, if two elements Cr and Ti are randomly distributed in the atomic ratio of x:1-x, a virtual element Cr x Ti 1−x will be produced to replace each alloying element Cr and Ti at the lattice site.…”

Section: Calculation Methodsmentioning

confidence: 99%

The structure and mechanical properties of Cr-based Cr-Ti alloy films

Liu¹,

Miao²,

Xu³

et al. 2022

Mater. Res. Express

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Previous studies have dealt with Cr and its alloy films that exhibit promising characteristics as surface modification layers for antiwear, anticorrosive, and decorative applications. However, the effect of Ti alloying on the structure and mechanical properties of Cr films has not been studied. This work aimed to the structure and mechanical properties of Cr-Ti alloy films in the Cr-rich side. To this end, pure Cr, Cr-6 at.% Ti, Cr-11 at.% Ti, Cr-16 at.% Ti, and Cr-21 at.% Ti alloy films were prepared by magnetron sputtering, and the structure and mechanical properties of the films were evaluated. The results indicated that all the films exhibited a Cr-based growth with body-centered cubic structure, and increasing the Ti content decreased the (110) orientation growth of Cr basis. Ti alloying increased the hardness of the films, while leaded to a monotonic decrease in the modulus of the films. The first-principles method was employed to demonstrate that the reduced modulus was determined by the Ti alloying degree, rather than the orientation evolution of the films. The analysis of H/E value suggested that the wear resistance of the films was improved by Ti alloying. The mechanical properties of present Cr-Ti alloy films, and other Cr-based alloy films or metallic glasses in publications were compared and discussed. We proposed that Ti alloying is a considerable way to explore advanced mechanical properties of Cr-based alloy films.

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Section: Calculation Methodsmentioning

confidence: 99%

The structure and mechanical properties of Cr-based Cr-Ti alloy films

Liu¹,

Miao²,

Xu³

et al. 2022

Mater. Res. Express

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“…The application of VCA to multicomponent materials such as high-entropy alloys and Heusler compounds was verified to be feasible, especially for calculating the elastic parameter-related mechanical properties. [28][29][30] The electron localization function (ELF) distributions of Cu-doped and/or alloyed Ni 2 MnTa compounds were calculated using a supercell method. The energy convergence criterion was set at 1 Â 10 À6 eV atom À1 .…”

Section: Computational Detailsmentioning

confidence: 99%

Simultaneous improvement of martensitic phase transition and ductility in Cu-doped and/or alloyed all-d-metal Ni₂MnTa Heusler compounds

Li,

Xu,

Cao

2024

Phys. Chem. Chem. Phys.

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“…CALPHAD can be used to predict single-phase solid solution alloys and their components [110][111][112]. The first-principle calculation can be used to calculate the phase stability, lattice parameters, electronic structure, elastic coefficient, diffusion coefficient as well as thermodynamic properties of RHEAs with BCC structure [113,114].…”

Section: High-throughput Screening Preparation and Tests For Rheas Wi...mentioning

confidence: 99%

“…For example, the hightemperature oxidation resistance is also very important. In order to improve the high-temperature oxidation resistance of the refractory high entropy alloy, the antioxidation elements such as Al, Cr, Ti and Si are usually added [118].…”

Section: Investigation Of Comprehensive Propertiesmentioning

confidence: 99%

Research Progress of Refractory High Entropy Alloys: A Review

Xie

Liu

et al. 2022

Chin. J. Mech. Eng.

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Owing to superior comprehensive performance than conventional superalloys at high temperature, refractory high entropy alloy (RHEA) is becoming a promising candidate for the next generation high-temperature material. Herein, contemporary aspects of corresponding development of RHEAs are reviewed to discuss various factors affecting the organization structure and service performance. It mainly covers alloying system and strengthening mechanism, the preparation method, plastic deformation and the related mechanism, as well as microstructure control by heat treatment. Firstly, the alloy systems and strengthening mechanism are introduced. This is followed by different preparation methods and the comparison of strengths and shortcomings based on different RHEAs. Then, hot deformation behavior and plastic deformation under different loadings are analyzed. Based on this, the influence of heat treatment on microstructures prior to and after the deformation is further summarized. Finally, some important research areas to be carried out in future are pointed out. This review will give a deep understanding of the effects of different factors on the service performance and provide scientific guide in designing RHEAs with improved performance.

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First principle calculation of the effect of Cr, Ti content on the properties of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy

Cited by 29 publications

References 43 publications

The structure and mechanical properties of Cr-based Cr-Ti alloy films

The structure and mechanical properties of Cr-based Cr-Ti alloy films

Simultaneous improvement of martensitic phase transition and ductility in Cu-doped and/or alloyed all-d-metal Ni₂MnTa Heusler compounds

Research Progress of Refractory High Entropy Alloys: A Review

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First principle calculation of the effect of Cr, Ti content on the properties of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy

Cited by 29 publications

References 43 publications

The structure and mechanical properties of Cr-based Cr-Ti alloy films

The structure and mechanical properties of Cr-based Cr-Ti alloy films

Simultaneous improvement of martensitic phase transition and ductility in Cu-doped and/or alloyed all-d-metal Ni2MnTa Heusler compounds

Research Progress of Refractory High Entropy Alloys: A Review

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Simultaneous improvement of martensitic phase transition and ductility in Cu-doped and/or alloyed all-d-metal Ni₂MnTa Heusler compounds