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DFT investigation of Mn–B compounds under high pressures: Thermodynamic stability and mechanical properties. / Bazarbek, Assyl Dastan B.; Sagatov, Nursultan E.; Omarkhan, Aitolkyn S. и др.
в: Vacuum, Том 243, 114843, 01.2026.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - DFT investigation of Mn–B compounds under high pressures: Thermodynamic stability and mechanical properties
AU - Bazarbek, Assyl Dastan B.
AU - Sagatov, Nursultan E.
AU - Omarkhan, Aitolkyn S.
AU - Sagatova, Dinara N.
AU - Bekker, Tatyana B.
AU - Akilbekov, Abdirash T.
N1 - DFT investigation of Mn–B compounds under high pressures: Thermodynamic stability and mechanical properties. / Bazarbek, Assyl Dastan B.; Sagatov, Nursultan E.; Omarkhan, Aitolkyn S. // Vacuum. - Т. 243. - 114843. - 01.01.2026.
PY - 2026/1
Y1 - 2026/1
N2 - 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.
AB - 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.
KW - Crystal structure prediction
KW - Density functional theory
KW - High pressure
KW - Manganese borides
KW - Mechanical properties
UR - https://www.mendeley.com/catalogue/b04f675c-6d20-3dad-a571-e3f8f78e4025/
UR - https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105019106720&origin=inward
U2 - 10.1016/j.vacuum.2025.114843
DO - 10.1016/j.vacuum.2025.114843
M3 - Article
VL - 243
JO - Vacuum
JF - Vacuum
SN - 0042-207X
M1 - 114843
ER -
ID: 72438096