First-principles study of multifunctional Mn2B3 materials with high hardness and ferromagnetism

Chunhong Xu; Kuo Bao; Sheng Wang; Gang Wu; Shuailing Ma; Liangliang Li; Paul K. Chu; Chao Liu

doi:10.1039/d3cp04414a

First-principles study of multifunctional Mn₂B₃ materials with high hardness and ferromagnetism

Chunhong Xu^*
, Kuo Bao
, Sheng Wang
, Gang Wu
, Shuailing Ma
, Liangliang Li
, Paul K. Chu
, Chao Liu^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

3 Citations (Scopus)

Abstract

Transition metal boride TM₂B₃ is widely studied in the field of physics and materials science. However, Mn₂B₃ has not been found in Mn-B systems so far. Mn₂B₃ undergoes phase transitions from Cmcm (0-28 GPa) to C2/m (28-80 GPa) and finally to C2/c (80-200 GPa) under pressure. Among these stable phases, Cmcm- and C2/m-Mn₂B₃s comprise six-membered boron rings and C2/c-Mn₂B₃ has wavy boron chains. They all have good mechanical properties and can become potential multifunctional materials. The strong B-B covalent bonding is mainly responsible for the structural stability and hardness. Comparison of the hardness of the five TM₂B₃s with different bonding strengths of TM-B and B-B bonds reveals a nonlinear change in the hardness. According to the Stoner model, these structures possess ferromagnetism, and the corresponding magnetic moments are almost the same as those of GGA and GGA + U (U = 3.9 eV, J = 1 eV). © 2024 The Royal Society of Chemistry

Original language	English
Pages (from-to)	12009-12015
Number of pages	7
Journal	Physical Chemistry Chemical Physics
Volume	26
Issue number	15
DOIs	https://doi.org/10.1039/d3cp04414a
Publication status	Published - 21 Mar 2024

Funding

This work was supported by the Young Science Foundation of Northeast Petroleum University (2018QNL-37), Heilongjiang Provincial Natural Science Foundation of China (JQ2023F001), Outstanding young and middle-aged research and innovation team of Northeast Petroleum University (KYCXTD201801), Local Universities Reformation and Development Personnel Training, Postdoctoral Scientific Research Development Fund of Heilongjiang Province (LBH-Q20081), the Central Support Fund for the Reform and Development of Local Universities, China (2023JCYJ-02), City University of Hong Kong Strategic Research Grant (SRG 7005505), and City University of Hong Kong Donation Research Grant (DON-RMG 9229021 and 9220061).

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title = "First-principles study of multifunctional Mn2B3 materials with high hardness and ferromagnetism",

abstract = "Transition metal boride TM2B3 is widely studied in the field of physics and materials science. However, Mn2B3 has not been found in Mn-B systems so far. Mn2B3 undergoes phase transitions from Cmcm (0-28 GPa) to C2/m (28-80 GPa) and finally to C2/c (80-200 GPa) under pressure. Among these stable phases, Cmcm- and C2/m-Mn2B3s comprise six-membered boron rings and C2/c-Mn2B3 has wavy boron chains. They all have good mechanical properties and can become potential multifunctional materials. The strong B-B covalent bonding is mainly responsible for the structural stability and hardness. Comparison of the hardness of the five TM2B3s with different bonding strengths of TM-B and B-B bonds reveals a nonlinear change in the hardness. According to the Stoner model, these structures possess ferromagnetism, and the corresponding magnetic moments are almost the same as those of GGA and GGA + U (U = 3.9 eV, J = 1 eV). {\textcopyright} 2024 The Royal Society of Chemistry",

author = "Chunhong Xu and Kuo Bao and Sheng Wang and Gang Wu and Shuailing Ma and Liangliang Li and Chu, \{Paul K.\} and Chao Liu",

year = "2024",

month = mar,

day = "21",

doi = "10.1039/d3cp04414a",

language = "English",

volume = "26",

pages = "12009--12015",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

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TY - JOUR

T1 - First-principles study of multifunctional Mn2B3 materials with high hardness and ferromagnetism

AU - Xu, Chunhong

AU - Bao, Kuo

AU - Wang, Sheng

AU - Wu, Gang

AU - Ma, Shuailing

AU - Li, Liangliang

AU - Chu, Paul K.

AU - Liu, Chao

PY - 2024/3/21

Y1 - 2024/3/21

N2 - Transition metal boride TM2B3 is widely studied in the field of physics and materials science. However, Mn2B3 has not been found in Mn-B systems so far. Mn2B3 undergoes phase transitions from Cmcm (0-28 GPa) to C2/m (28-80 GPa) and finally to C2/c (80-200 GPa) under pressure. Among these stable phases, Cmcm- and C2/m-Mn2B3s comprise six-membered boron rings and C2/c-Mn2B3 has wavy boron chains. They all have good mechanical properties and can become potential multifunctional materials. The strong B-B covalent bonding is mainly responsible for the structural stability and hardness. Comparison of the hardness of the five TM2B3s with different bonding strengths of TM-B and B-B bonds reveals a nonlinear change in the hardness. According to the Stoner model, these structures possess ferromagnetism, and the corresponding magnetic moments are almost the same as those of GGA and GGA + U (U = 3.9 eV, J = 1 eV). © 2024 The Royal Society of Chemistry

AB - Transition metal boride TM2B3 is widely studied in the field of physics and materials science. However, Mn2B3 has not been found in Mn-B systems so far. Mn2B3 undergoes phase transitions from Cmcm (0-28 GPa) to C2/m (28-80 GPa) and finally to C2/c (80-200 GPa) under pressure. Among these stable phases, Cmcm- and C2/m-Mn2B3s comprise six-membered boron rings and C2/c-Mn2B3 has wavy boron chains. They all have good mechanical properties and can become potential multifunctional materials. The strong B-B covalent bonding is mainly responsible for the structural stability and hardness. Comparison of the hardness of the five TM2B3s with different bonding strengths of TM-B and B-B bonds reveals a nonlinear change in the hardness. According to the Stoner model, these structures possess ferromagnetism, and the corresponding magnetic moments are almost the same as those of GGA and GGA + U (U = 3.9 eV, J = 1 eV). © 2024 The Royal Society of Chemistry

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U2 - 10.1039/d3cp04414a

DO - 10.1039/d3cp04414a

M3 - RGC 21 - Publication in refereed journal

C2 - 38576324

SN - 1463-9076

VL - 26

SP - 12009

EP - 12015

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 15

ER -

First-principles study of multifunctional Mn₂B₃ materials with high hardness and ferromagnetism

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DON_RMG: Fabrication, Characterization, and Properties of Functional Materials - RMGS

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First-principles study of multifunctional Mn2B3 materials with high hardness and ferromagnetism

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DON_RMG: Fabrication, Characterization, and Properties of Functional Materials - RMGS

DON: Surface Modification and Fabrication of Advanced Materials

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First-principles study of multifunctional Mn₂B₃ materials with high hardness and ferromagnetism