Theoretical prediction of phase transition, mechanical and electronic properties of manganese diboride under pressure

Wang, Xiao F.; Wang, Yi X.; Wu, Hao; Xie, Wu N.; Zhang, Yu X.; Wang, Zhuo

doi:10.1007/s00339-024-07558-9

Appl. Phys. A

2024

DOI: 10.1007/s00339-024-07558-9

|View full text |Cite

Theoretical prediction of phase transition, mechanical and electronic properties of manganese diboride under pressure

Xiao F. Wang,

Yi X. Wang,

Hao Wu

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures

Wang 王,

Wang 王

et al. 2024

Chinese Phys. B

View full text Add to dashboard Cite

The phase stability, elastic anisotropy, and minimum thermal conductivity of MnB2 in different crystal structures have been investigated by first-principles calculations based on density functional theory. The results found that P63/mmc (hP6-MnB2), P6/mmm (hP3-MnB2), Pmmn (oP6-MnB2), R$\overline{3}$m(hR3-MnB2), Pnma (oP12-MnB2), and Immm (oI18-MnB2) all exhibit mechanical and dynamic stability under environmental conditions, and the sequence of phase stability was hP6 > hR3 > oP6 > oI18 > oP12 > hP3. In addition, Vickers hardness calculations indicated that hP6, hR3, oP6, and oI18 of MnB2 have potential as hard materials, while hP3 and oP12 are not suitable as hard materials. Moreover, the elastic anisotropy of different MnB2 phases were also comprehensively investigated. It is found that the anisotropic order of bulk modulus is oP12 > hP3 > hP6 > hR3 > oI18 > oP6, while that of Young’s modulus is oP12 > hR3 > hP6 > oP6 > hP3 > oI18. Furthermore, the minimum thermal conductivity of different MnB2 phases was evaluated by means of Clarke’s and Cahill’s models. The results suggested that these MnB2 diborides are all not suitable as thermal barrier coating materials.

show abstract

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures

Wang 王,

Wang 王

et al. 2024

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Theoretical prediction of phase transition, mechanical and electronic properties of manganese diboride under pressure

Cited by 1 publication

References 50 publications

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures

Contact Info

Product

Resources

About

Theoretical prediction of phase transition, mechanical and electronic properties of manganese diboride under pressure

Cited by 1 publication

References 50 publications

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB2 in different crystal structures

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB2 in different crystal structures

Contact Info

Product

Resources

About

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures

Ab initio study of phase stability, elastic anisotropy, and minimum thermal conductivity of MnB₂ in different crystal structures