Exploring the elastic and electronic properties of chromium molybdenum diboride alloys

Dovale-Farelo, Viviana; Tavadze, Pedram; Verstraete, Matthieu J.; Bautista-Hernández, Alejandro; Romero, Aldo H.

doi:10.1016/j.jallcom.2021.158885

Exploring the elastic and electronic properties of chromium molybdenum diboride alloys

Journal Article · Tue Feb 02 00:00:00 EST 2021 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2021.158885· OSTI ID:1853777

Dovale-Farelo, Viviana ^[1]; ^[2]; ^[3]; Bautista-Hernández, Alejandro ^[4]; Romero, Aldo H. ^[5]

West Virginia Univ., Morgantown, WV (United States); West Virginia Univ., Morgantown, WV (United States)
West Virginia Univ., Morgantown, WV (United States)
Univ. of Liege (Belgium); Catalan Institute of Nanoscience and Nanotechnology (ICN2), Barcelona (Spain)
Benemerita Universidad Autónoma de Puebla (BUAP) (Mexico)
West Virginia Univ., Morgantown, WV (United States); Benemerita Universidad Autónoma de Puebla (BUAP) (Mexico)

We perform first-principles calculations to study the structural, mechanical, thermal, electronic, and magnetic properties of Cr_1-xMo_xB₂ for x = 0.25, 0.33, 0.50, 0.67 and 0.75. Based on structural search methods, we determine the ground-state structure for each concentration. The ternaries are either monoclinic (x = 0.25, 0.75) or trigonal (x = 0.33, 0.50, 0.67). The calculated mechanical properties reveal that the strength of Cr_1-xMo_xB₂ is maximized for x = 0.50. Cr_0.5Mo_0.5B₂ exhibits excellent mechanical properties (B = 298 GPa, Y = 558 GPa, G = 235 Gpa, ν = 0.19, H_v =27 GPa), surpassing those of β-MoB₂ at a lower cost. All of these ternaries are hard alloys with Vickers hardness greater than 24 GPa. Chemical bonding analysis demonstrates that the strength of the new compounds is related to the alternating planar and buckled B-B layers, as well as the strong TM-B bonds. Finally, the enhanced strength of Cr_0.5Mo_0.5B₂ is a consequence of the high density of strong interlayer Cr-Mo metallic bonds around the Fermi level.

View Accepted Manuscript (DOE)

Research Organization:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0021375

OSTI ID:: 1853777

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Journal Issue: C Vol. 866; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Exploring the elastic and electronic properties of chromium molybdenum diboride alloys

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