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Structural stability of NiCoFeCrAlxhigh-entropy alloy from ab initio theory
Abstract
First-principles alloy theory predicts that at room temperature the paramagnetic NiCoFeCrAl${}_{x}$ high entropy alloys adopt the face centered cubic (fcc) structure for $x\ensuremath{\lesssim}0.60$ and the body centered cubic (bcc) structure for $x\ensuremath{\gtrsim}1.23$, with an fcc-bcc duplex region in between the two pure phases. The calculated single- and polycrystal elastic parameters exhibit strong composition and crystal structure dependence. Based on the present theoretical findings, it is concluded that alloys around the equimolar NiCoFeCrAl composition have superior mechanical performance as compared to the single-phase regions.
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Citations
Cites
Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys
Guo, S., Ng, C., Lu, J., & Liu, C. T. (2011) · Journal of Applied Physics · doi:10.1063/1.3587228 · Cited by 2,911
Cited by
George, E. P., Raabe, D., & Ritchie, R. O. (2019) · Nature Reviews Materials · doi:10.1038/s41578-019-0121-4 · Cited by 5,047
Jin, K., Sales, B. C., Stocks, G. M., Samolyuk, G. D., Daene, M., Weber, W. J., Zhang, Y., & Bei, H. (2016) · Scientific Reports · doi:10.1038/srep20159 · Cited by 258
Metadata
- Authors
- Tian, F., Delczeg, L., Chen, N., Varga, L. K., Shen, J., & Vitos, L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2013-08-30
- Volume
- 88
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1990548998
- Cited by
- 209
- References
- 1
- FWCI
- 18.16
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Structural stability of NiCoFeCrAlxhigh-entropy alloy from ab initio theory. https://app.cochat.ai/papers/10.1103/physrevb.88.085128
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- Tian, F., Delczeg, L., Chen, N., Varga, L. K., Shen, J., & Vitos, L. (2013). Structural stability of NiCoFeCrAlxhigh-entropy alloy from ab initio theory. Physical Review B. https://doi.org/10.1103/physrevb.88.085128
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