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First-principles prediction of phase transformation and mechanical properties of Mn2AlB2 under high pressure |
| Yi-Xian Wang(王乙先)1,†, Zhe Yuan(袁喆)1, Wu-Na Xie(谢武娜)2, Yi-Yang Qiu(邱一洋)1, and Zhao-Qi Wang(王朝棋)1,‡ |
1 College of Science, Xi'an University of Science and Technology, Xi'an 710054, China;
2 Henan Joint International Research Laboratory of New Energy Materials and Devices, School of Physics and Electronics, Henan University, Kaifeng 475004, China |
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Abstract We employ the particle swarm optimization (PSO) algorithm in combination with first-principles calculations to systematically investigate the phase stability and physical properties of Mn$_{2}$AlB$_{2}$ under pressures of up to 80 GPa. The results reveal a pressure-induced phase transition from orthorhombic oC10-Mn$_{2}$AlB$_{2}$ to tetragonal tP10-Mn$_{2}$AlB$_{2}$ at approximately 21.5 GPa, accompanied by a volume collapse of approximately 1.6%, confirming a first-order phase transition. Both phases are mechanically and dynamically stable, with the bulk and shear moduli increasing under compression. The $B$/$G$ ratio and Poisson's ratio indicate a pressure-driven brittle-to-ductile transition occurs at pressures above 50 GPa. The calculated Vickers hardness suggests that the two Mn$_{2}$AlB$_{2}$ phases are potential hard materials rather than superhard ones. Furthermore, the minimum thermal conductivity of both phases exceeds 1.25 W$\cdot$m$^{-1}\cdot$K$^{-1}$, and they are not suitable as thermal barrier coating materials. Electronic structure and bonding analyses reveal that pressure strengthens Mn-B and Al-B bonds and reduces magnetic moments, providing a microscopic explanation for the pressure-dependent mechanical behavior. Finally, a high-pressure and high-temperature phase diagram of Mn$_{2}$AlB$_{2}$ is constructed for the first time using the quasi-harmonic approximation (QHA) method. The results show that the transformation pressure from oC10-Mn$_{2}$AlB$_{2}$ to tP10-Mn$_{2}$AlB$_{2}$ decreases with increasing temperature. These findings deepen our understanding of the pressure-induced behavior of Mn$_{2}$AlB$_{2}$ and provide theoretical guidance for its mechanical optimization and high-pressure synthesis.
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Received: 12 November 2025
Revised: 22 December 2025
Accepted manuscript online: 26 December 2025
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PACS:
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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62.50.-p
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(High-pressure effects in solids and liquids)
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62.23.-c
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(Structural classes of nanoscale systems)
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64.60.-i
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(General studies of phase transitions)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12404063 and 11904282), the Foundation of the National Key Laboratory of Computational Physics (Grant No. SYSQN2024-01), and the Natural Science Basic Research Program of Shaanxi Province (Grant Nos. 2024JC-YBQN-0044 and 2023-JC-QN-0068). |
Corresponding Authors:
Yi-Xian Wang, Zhao-Qi Wang
E-mail: lsdwyx@163.com;zhqwangsc@foxmail.com
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Cite this article:
Yi-Xian Wang(王乙先), Zhe Yuan(袁喆), Wu-Na Xie(谢武娜), Yi-Yang Qiu(邱一洋), and Zhao-Qi Wang(王朝棋) First-principles prediction of phase transformation and mechanical properties of Mn2AlB2 under high pressure 2026 Chin. Phys. B 35 076105
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