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First-principles study of the structural, electronic, dynamical, and mechanical properties of Pd-Nb binary systems
Liu, Mingfeng1,2; Wang, Lei1,2; Wang, Jiantao1,2; Zhu, Heyu1,2; Ma, Hui2; Wei, Yan3,4; Zhang, Aimin3,4; Chen, Li3,4; Liu, Peitao2; Chen, Xing-Qiu2
Corresponding AuthorChen, Li(chenli@ipm.com.cn) ; Liu, Peitao(ptliu@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
2022-09-01
Source PublicationCALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
ISSN0364-5916
Volume78Pages:12
AbstractWe 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.
KeywordFirst-principles calculations Variable-composition evolutionary structure search Pd-Nb binary system Intermetallics Electronic structures Elastic properties
Funding OrganizationRare and Precious Metals Material Genetic Engineering Project of Yunnan Province ; National Science Fund for Distinguished Young Scholars
DOI10.1016/j.calphad.2022.102457
Indexed BySCI
Language英语
Funding ProjectRare and Precious Metals Material Genetic Engineering Project of Yunnan Province[202002AB080001-1] ; National Science Fund for Distinguished Young Scholars[51725103]
WOS Research AreaThermodynamics ; Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectThermodynamics ; Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000843627600004
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/174477
Collection中国科学院金属研究所
Corresponding AuthorChen, Li; Liu, Peitao; Chen, Xing-Qiu
Affiliation1.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
Recommended Citation
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.
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