NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering

Burçak Boztemur*, Mubashir Mansoor, Faruk Kaya, Mantao Huang, Emre Tekoğlu, M. Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)5571-5587
Number of pages17
JournalJournal of Materials Research and Technology
Volume24
DOIs
Publication statusPublished - 1 May 2023

Bibliographical note

Publisher Copyright:
© 2023 The Author(s)

Funding

This study was supported by Istanbul Technical University Scientific Research Projects (ITU BAP, UAIP Projects) with the project number of MUA-2021-43196. The supercomputer resources for the computational part of this study have been provided by the National Center for High Performance Computing of Turkey (UHeM) under project number 4013952022.

FundersFunder number
Istanbul Technical University Scientific Research Projects
National Center for High Performance Computing of Turkey
UAIPMUA-2021-43196
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi4013952022
Bilimsel Araştırma Projeleri Birimi, İstanbul Teknik Üniversitesi

    Keywords

    • CALPHAD
    • Defect structure
    • Density functional theory
    • Nd boride powders
    • Strain engineering
    • Superplasticity

    Fingerprint

    Dive into the research topics of 'NdB6 ceramic nanoparticles: First principles calculations, mechanochemical synthesis and strain engineering'. Together they form a unique fingerprint.

    Cite this