NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering
Borides are usually hard and brittle materials; however, we report the synthesis of superplastic nanostructured NdB6 ceramic powders, counter to the conventional wisdom that borides are always brittle. We investigate that through strain engineering, NdB6 can be made extremely ductile if the lattice...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-05-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423008591 |
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| author | Burçak Boztemur Mubashir Mansoor Faruk Kaya Mantao Huang Emre Tekoğlu M.Lütfi Öveçoğlu Ju Li Duygu Ağaoğulları |
| author_facet | Burçak Boztemur Mubashir Mansoor Faruk Kaya Mantao Huang Emre Tekoğlu M.Lütfi Öveçoğlu Ju Li Duygu Ağaoğulları |
| author_sort | Burçak Boztemur |
| collection | DOAJ |
| description | Borides are usually hard and brittle materials; however, we report the synthesis of superplastic nanostructured NdB6 ceramic powders, counter to the conventional wisdom that borides are always brittle. We investigate that through strain engineering, NdB6 can be made extremely ductile if the lattice is compressively strained and highly defected, based on transmission electron microscopy (TEM) and density functional theory (DFT) calculations. In this study, the synthesis conditions were designed based on CALPHAD modelling, and the superplastic NdB6 powders were successfully obtained through mechanochemical synthesis (MCS) of Nd2O3, B2O3 and Mg initial materials in a high-energy ball mill. Following MCS, the powders were purified in a hydrochloric acid (HCl) containing aqueous solution in order to leach out MgO by-product. The purified powders were characterized using X-ray diffractometry (XRD), Helium (He) gas pycnometry, scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS), transmission electron microscopy (TEM), particle size analysis (PSA) and magnetometry techniques, which demonstrated NdB6 nanoparticles with an average particle size of 118 nm belonging paramagnetic behavior at cryogenic temperatures. DFT calculations have been carried out through to investigate the structural, mechanical, electronic, optical, thermodynamic and magnetic properties of NdB6. The impact of various defects was examined, which revealed the significance of boron vacancies and compressive strains in the superplastic form of NdB6. |
| first_indexed | 2024-03-13T04:09:06Z |
| format | Article |
| id | doaj.art-21eb6d729390466eb720319ebe205d74 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-13T04:09:06Z |
| publishDate | 2023-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj.art-21eb6d729390466eb720319ebe205d742023-06-21T06:56:59ZengElsevierJournal of Materials Research and Technology2238-78542023-05-012455715587NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineeringBurçak Boztemur0Mubashir Mansoor1Faruk Kaya2Mantao Huang3Emre Tekoğlu4M.Lütfi Öveçoğlu5Ju Li6Duygu Ağaoğulları7Istanbul Technical University, Faculty of Chemical and Metallurgical Engineering, Department of Metallurgical and Materials Engineering, Particulate Materials Laboratories (PML), Graphene and 2D Materials Laboratory, 34469 Maslak, Istanbul, Türkiye; Istanbul Technical University, Prof. Dr. Adnan Tekin Materials Science and Production Technologies Applied Research Center (ATARC), 34469 Maslak, Istanbul, Türkiye; Corresponding author.Istanbul Technical University, Faculty of Science and Letters, Department of Applied Physics, 34469 Maslak, Istanbul, Türkiye; Istanbul Technical University, Faculty of Chemical and Metallurgical Engineering, Department of Metallurgical and Materials Engineering, 34469 Maslak, Istanbul, TürkiyeIstanbul Technical University, Faculty of Chemical and Metallurgical Engineering, Department of Metallurgical and Materials Engineering, 34469 Maslak, Istanbul, TürkiyeDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United StatesDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United StatesIstanbul Technical University, Faculty of Chemical and Metallurgical Engineering, Department of Metallurgical and Materials Engineering, Particulate Materials Laboratories (PML), Graphene and 2D Materials Laboratory, 34469 Maslak, Istanbul, TürkiyeDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States; Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United StatesIstanbul Technical University, Faculty of Chemical and Metallurgical Engineering, Department of Metallurgical and Materials Engineering, Particulate Materials Laboratories (PML), Graphene and 2D Materials Laboratory, 34469 Maslak, Istanbul, Türkiye; Istanbul Technical University, Prof. Dr. Adnan Tekin Materials Science and Production Technologies Applied Research Center (ATARC), 34469 Maslak, Istanbul, Türkiye; Corresponding author.Borides are usually hard and brittle materials; however, we report the synthesis of superplastic nanostructured NdB6 ceramic powders, counter to the conventional wisdom that borides are always brittle. We investigate that through strain engineering, NdB6 can be made extremely ductile if the lattice is compressively strained and highly defected, based on transmission electron microscopy (TEM) and density functional theory (DFT) calculations. In this study, the synthesis conditions were designed based on CALPHAD modelling, and the superplastic NdB6 powders were successfully obtained through mechanochemical synthesis (MCS) of Nd2O3, B2O3 and Mg initial materials in a high-energy ball mill. Following MCS, the powders were purified in a hydrochloric acid (HCl) containing aqueous solution in order to leach out MgO by-product. The purified powders were characterized using X-ray diffractometry (XRD), Helium (He) gas pycnometry, scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS), transmission electron microscopy (TEM), particle size analysis (PSA) and magnetometry techniques, which demonstrated NdB6 nanoparticles with an average particle size of 118 nm belonging paramagnetic behavior at cryogenic temperatures. DFT calculations have been carried out through to investigate the structural, mechanical, electronic, optical, thermodynamic and magnetic properties of NdB6. The impact of various defects was examined, which revealed the significance of boron vacancies and compressive strains in the superplastic form of NdB6.http://www.sciencedirect.com/science/article/pii/S2238785423008591Nd boride powdersStrain engineeringDensity functional theoryDefect structureSuperplasticityCALPHAD |
| spellingShingle | Burçak Boztemur Mubashir Mansoor Faruk Kaya Mantao Huang Emre Tekoğlu M.Lütfi Öveçoğlu Ju Li Duygu Ağaoğulları NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering Journal of Materials Research and Technology Nd boride powders Strain engineering Density functional theory Defect structure Superplasticity CALPHAD |
| title | NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering |
| title_full | NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering |
| title_fullStr | NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering |
| title_full_unstemmed | NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering |
| title_short | NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering |
| title_sort | ndb6 ceramic nanoparticles first principles calculations mechanochemical synthesis and strain engineering |
| topic | Nd boride powders Strain engineering Density functional theory Defect structure Superplasticity CALPHAD |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423008591 |
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