Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

doi:10.1088/1674-1056/abe116

中国物理B ›› 2021, Vol. 30 ›› Issue (7): 76107-076107.doi: 10.1088/1674-1056/abe116

Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

Bin-Hua Chu(初斌华)^† and Yuan Zhao(赵元)

School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 264025, China

收稿日期:2020-12-16 修回日期:2021-01-27 接受日期:2021-01-29 出版日期:2021-06-22 发布日期:2021-06-24
通讯作者: Bin-Hua Chu E-mail:chubinhua0125@126.com
基金资助:
Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant Nos. 11704170 and 61705097) and the Natural Science Foundation of Shandong Province, China (Grant Nos. ZR2016AP02 and ZR2016EMP01).

Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

Bin-Hua Chu(初斌华)^† and Yuan Zhao(赵元)

School of Physics and Opto-Electronic Engineering, Ludong University, Yantai 264025, China

Received:2020-12-16 Revised:2021-01-27 Accepted:2021-01-29 Online:2021-06-22 Published:2021-06-24
Contact: Bin-Hua Chu E-mail:chubinhua0125@126.com
Supported by:
Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant Nos. 11704170 and 61705097) and the Natural Science Foundation of Shandong Province, China (Grant Nos. ZR2016AP02 and ZR2016EMP01).

摘要/Abstract

摘要： Using the evolutionary methodology for crystal structure prediction, we have predicted the orthorhombic Cmcm and Pnma phases for ScB₄. The earlier proposed CrB₄-, FeB₄-, MnB₄-, and ReP₄-type structures for ScB₄ are excluded. It is first discovered that the Cmcm phase transforms to the Pnma phase at about 18 GPa. Moreover, both phases are dynamically and mechanically stable. The large bulk modulus, shear modulus, and Young's modulus of the two phases make it an optimistic low compressible material. Moreover, the strong covalent bonding nature of ScB₄ is confirmed by the ELF analysis. The strong covalent bonding contributes greatly to its stability.

关键词: first-principles calculations, high pressure, transition metal borides

Abstract: Using the evolutionary methodology for crystal structure prediction, we have predicted the orthorhombic Cmcm and Pnma phases for ScB₄. The earlier proposed CrB₄-, FeB₄-, MnB₄-, and ReP₄-type structures for ScB₄ are excluded. It is first discovered that the Cmcm phase transforms to the Pnma phase at about 18 GPa. Moreover, both phases are dynamically and mechanically stable. The large bulk modulus, shear modulus, and Young's modulus of the two phases make it an optimistic low compressible material. Moreover, the strong covalent bonding nature of ScB₄ is confirmed by the ELF analysis. The strong covalent bonding contributes greatly to its stability.

Key words: first-principles calculations, high pressure, transition metal borides

中图分类号: (Theory of crystal structure, crystal symmetry; calculations and modeling)

61.50.Ah

61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 61.66.Fn (Inorganic compounds)

Bin-Hua Chu(初斌华) and Yuan Zhao(赵元). Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness[J]. 中国物理B, 2021, 30(7): 76107-076107.

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Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness

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