DFT investigation of Mn–B compounds under high pressures: Thermodynamic stability and mechanical properties
Bazarbek A.-D.B. Sagatov N.E. Omarkhan A.S. Sagatova D.N. Bekker T.B. Akilbekov A.T.
January 2026Elsevier Ltd
Vacuum
2026#243
Transition-metal borides are renowned for their exceptional mechanical properties, including high hardness and thermal stability. Using density functional theory combined with evolutionary crystal structure prediction, we systematically investigate the thermodynamic stability and mechanical behavior of manganese borides under pressures up to 200 GPa. Our calculations identify eight stable phases in the Mn–B system (Mn3B4, Mn2B3, MnB2, MnB3, MnB4, and MnB6) exhibiting distinct structural transitions and magnetic ordering under varying pressures. Phonon spectra and elastic constant calculations confirm the dynamic and mechanical stability of these phases within their respective pressure ranges. For the first time, we construct comprehensive pressure–temperature phase diagrams, elucidating the role of zero-point energy and temperature in phase stability. Furthermore, mechanical property calculations revealed that six manganese borides (namely Mn2B-Fddd, MnB-Pnma, Mn3B4-C2/m, MnB3-C2/m, MnB4-P21/c, and MnB6-P6̄m2) could be classified as hard materials, making them promising candidates for high-strength applications.
Crystal structure prediction , Density functional theory , High pressure , Manganese borides , Mechanical properties
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L.N. Gumilyov Eurasian National University, Astana, 010008, Kazakhstan
Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, 630090, Russian Federation
Novosibirsk State University of Architecture, Design and Arts, Novosibirsk, 630099, Russian Federation
L.N. Gumilyov Eurasian National University
Sobolev Institute of Geology and Mineralogy SB RAS
Novosibirsk State University of Architecture
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Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026