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Preliminary communication

A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide

W. Zang   ORCID icon orcid.org/0000-0002-8991-2860 ; University of Science and Technology Liaoning, Anshan, Liaoning, China

Fulltext: english, pdf (626 KB) pages 211-213 downloads: 70* cite
APA 6th Edition
Zang, W. (2020). A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide. Metalurgija, 59 (2), 211-213. Retrieved from https://hrcak.srce.hr/232475
MLA 8th Edition
Zang, W.. "A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide." Metalurgija, vol. 59, no. 2, 2020, pp. 211-213. https://hrcak.srce.hr/232475. Accessed 31 Oct. 2020.
Chicago 17th Edition
Zang, W.. "A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide." Metalurgija 59, no. 2 (2020): 211-213. https://hrcak.srce.hr/232475
Harvard
Zang, W. (2020). 'A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide', Metalurgija, 59(2), pp. 211-213. Available at: https://hrcak.srce.hr/232475 (Accessed 31 October 2020)
Vancouver
Zang W. A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide. Metalurgija [Internet]. 2020 [cited 2020 October 31];59(2):211-213. Available from: https://hrcak.srce.hr/232475
IEEE
W. Zang, "A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide", Metalurgija, vol.59, no. 2, pp. 211-213, 2020. [Online]. Available: https://hrcak.srce.hr/232475. [Accessed: 31 October 2020]

Abstracts
Refractory transition metal carbides have intriguing physical and chemical properties, especially when structured down to nanoscale. The lack of study in defected transition metal carbides, is partially due to the synthesis difficulty of refractory materials. The synthesis of defected carbide and their substitutional alloy will be even more difficult than single phase. First principle theory-based simulation can help to conceptualize the effects of substitutional defects on their mechanical properties. In this paper, we performed density functional theory (DFT) simulation of carbon defected α-MoC(1-x) phases to investigate their formation and mechanical properties for thesis sub-stoichiometric materials.

Keywords
metal carbide; simulation method; crystal structure; mechanical properties; vacancies

Hrčak ID: 232475

URI
https://hrcak.srce.hr/232475

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