First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems

doi:10.1016/j.calphad.2022.102457

IMR OpenIR

	First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems
	Liu, Mingfeng 1,2; Wang, Lei 1,2; Wang, Jiantao 1,2; Zhu, Heyu 1,2; Ma, Hui 2; Wei, Yan 3,4; Zhang, Aimin 3,4; Chen, Li 3,4; Liu, Peitao 2; Chen, Xing-Qiu 2
通讯作者	Chen, Li(chenli@ipm.com.cn) ; Liu, Peitao(ptliu@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2022-09-01
发表期刊	CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
ISSN	0364-5916
卷号	78 页码:12
摘要	We study the structural, electronic, dynamical, and mechanical properties of the whole Pd-Nb binary systems based on first-principles density functional theory calculations. Using the variable-composition evolutionary structure search algorithm, we predict five new ground-state phases (cI32-Pd15Nb, oF60-Pd13Nb2, mC24-Pd5Nb, oC16-PdNb7, and oC32-PdNb15) and nine metastable phases (oC24-Pd11Nb, mC18-Pd8Nb, hP9-Pd8Nb, mC12-Pd5Nb, tP2-PdNb, oC20-PdNb, tI10-Pd2Nb3, oC20-Pd2Nb3, and mP10-PdNb4) that have not yet been either experimentally reported or theoretically predicted. All the predicted phases are dynamically stable in the absence of soft phonon modes in calculated phonon dispersions. The elastic properties calculations show that all these compounds are also mechanically stable. We find that the Young's modulus, bulk modulus as well as shear modulus exhibit similar convex variations with respect to the Nb concentrations, while the Poisson's ratio shows the opposite trend. These trends are found to be highly correlated with the atomic arrangement in crystal structures and associated chemical bondings. Among all the predicted Pd(x)Nb(y )compounds, tI8-Pd3Nb exhibits the largest elastic moduli due to its relatively close-packed structure induced near homogeneous chemical bondings. The electronic structure calculations reveal that all predicted Pd-Nb compounds are metallic with complex band structures. Interestingly, the oI6-Pd2Nb compound hosts nontrivial Dirac nodal lines around the Fermi energy and exhibits topological nodal line surface states on the (001) plane. This work provides the first complete survey on the whole Pd-Nb systems, paving the way to exploring potential candidates for Pd-based electrocatalysts.
关键词	First-principles calculations Variable-composition evolutionary structure search Pd-Nb binary system Intermetallics Electronic structures Elastic properties
资助者	Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province ; National Science Fund for Distinguished Young Scholars
DOI	10.1016/j.calphad.2022.102457
收录类别	SCI
语种	英语
资助项目	Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province[202002AB080001-1] ; National Science Fund for Distinguished Young Scholars[51725103]
WOS研究方向	Thermodynamics ; Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Thermodynamics ; Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000843627600004
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/174477
专题	中国科学院金属研究所
通讯作者	Chen, Li; Liu, Peitao; Chen, Xing-Qiu
作者单位	1.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Sino Precious Met Holding Co Ltd, 988 Keji Rd, Kunming 650106, Peoples R China 4.State Key Lab Adv Technol Comprehens Utilizat Plat, Kunming 650106, Peoples R China
推荐引用方式 GB/T 7714	Liu, Mingfeng,Wang, Lei,Wang, Jiantao,et al. First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems[J]. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY,2022,78:12.
APA	Liu, Mingfeng.,Wang, Lei.,Wang, Jiantao.,Zhu, Heyu.,Ma, Hui.,...&Chen, Xing-Qiu.(2022).First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems.CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY,78,12.
MLA	Liu, Mingfeng,et al."First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems".CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY 78(2022):12.