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Exploring novel transition metal ceramics M2X (M = Mo, Tc, Ru, Rh, Os; X = B, C,N) via ab-initio calculations
Southeast Univ, Sch Phys, Key Lab Quantum Mat & Devices, Minist Educ, Nanjing 211189, Peoples R China.;Southeast Univ, Sch Mat Sci & Engn, Jiangsu Prov Key Lab Adv Met Mat, Nanjing 211189, Peoples R China..
Southeast Univ, Sch Mat Sci & Engn, Jiangsu Prov Key Lab Adv Met Mat, Nanjing 211189, Peoples R China..
Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China.;Spallat Neutron Source Sci Ctr SNSSC, Dongguan 523803, Peoples R China..
Southeast Univ, Sch Mat Sci & Engn, Jiangsu Prov Key Lab Adv Met Mat, Nanjing 211189, Peoples R China..
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2024 (English)In: Ceramics International, ISSN 0272-8842, E-ISSN 1873-3956, Vol. 50, no 11, p. 20796-20801Article in journal (Refereed) Published
Abstract [en]

The heavy transition metal borides, carbides, and nitrides are still difficult to synthesize, and certain compositions are not even possible to stabilize. With the help of existing materials databases, we assemble 240 materials of chemical formula M2X, that we intend to investigate via density-functional theory (DFT). Our calculations demonstrate the stability of several novel compounds, which are highly likely to be synthesized in experiment, widening the potential applications as structural ceramics. The X site plays the primary role in determining the structural stability, with boron leading to many more stable ceramics than carbon and nitrogen. The chemical bonding is found to arise from a mixture of covalent bonding (M-X) and weak metallic bonding (M-M), which ensures varied elastic properties. Among the newly predicted materials, Tc2B, Os2B, and Os2C are shown to be ultra-incompressible. A low shear modulus makes these systems prone to plasticity, which leads to an interesting coexistence of hardness and ductility for novel Os2B and Os2C, as well as existing Mo2B and Mo2C. Chemically, replacing 4d with 5d elements is shown to enhance bulk and shear moduli, which could be used for hardness engineering by selective doping. This report lays the foundations for further experimental research on the mechanical merits of the late transition metal borides, carbides, and nitrides of chemical formula M2X.

Place, publisher, year, edition, pages
Elsevier BV , 2024. Vol. 50, no 11, p. 20796-20801
Keywords [en]
Transition metal ceramics, Elastic properties, Hard materials, Ductile materials, Density-functional theory PACS
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-352675DOI: 10.1016/j.ceramint.2024.03.091ISI: 001292282200001Scopus ID: 2-s2.0-85188527795OAI: oai:DiVA.org:kth-352675DiVA, id: diva2:1895318
Note

QC 20240905

Available from: 2024-09-05 Created: 2024-09-05 Last updated: 2024-09-05Bibliographically approved

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