(Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions

Processing, Mechanical Properties, and Density Functional Theory Calculations

Thomas Lapauw, Darius Tytko, Kim Vanmeensel, Shuigen Huang, Pyuck Pa Choi, Dierk Raabe, El'Ad N. Caspi, Offir Ozeri, Moritz To Baben, Jochen M. Schneider, Konstantina Lambrinou, Jozef Vleugels

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5% of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m1/2 for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m1/2 for the (Nb0.85, Zr0.15)4AlC3 solid solution.

Original languageEnglish
Pages (from-to)5445-5452
Number of pages8
JournalInorganic Chemistry
Volume55
Issue number11
Early online date9 May 2016
DOIs
Publication statusPublished - 6 Jun 2016
Externally publishedYes

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Density functional theory
Solid solutions
solid solutions
mechanical properties
density functional theory
Mechanical properties
solubility
Solubility
Processing
fracture strength
Fracture toughness
hot pressing
flexural strength
Hot pressing
Neutron diffraction
Bending strength
Powders
Lattice constants
Tomography
neutron diffraction

Cite this

Lapauw, Thomas ; Tytko, Darius ; Vanmeensel, Kim ; Huang, Shuigen ; Choi, Pyuck Pa ; Raabe, Dierk ; Caspi, El'Ad N. ; Ozeri, Offir ; To Baben, Moritz ; Schneider, Jochen M. ; Lambrinou, Konstantina ; Vleugels, Jozef. / (Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions : Processing, Mechanical Properties, and Density Functional Theory Calculations. In: Inorganic Chemistry. 2016 ; Vol. 55, No. 11. pp. 5445-5452.
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abstract = "The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5{\%} of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m1/2 for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m1/2 for the (Nb0.85, Zr0.15)4AlC3 solid solution.",
author = "Thomas Lapauw and Darius Tytko and Kim Vanmeensel and Shuigen Huang and Choi, {Pyuck Pa} and Dierk Raabe and Caspi, {El'Ad N.} and Offir Ozeri and {To Baben}, Moritz and Schneider, {Jochen M.} and Konstantina Lambrinou and Jozef Vleugels",
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Lapauw, T, Tytko, D, Vanmeensel, K, Huang, S, Choi, PP, Raabe, D, Caspi, EAN, Ozeri, O, To Baben, M, Schneider, JM, Lambrinou, K & Vleugels, J 2016, '(Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations', Inorganic Chemistry, vol. 55, no. 11, pp. 5445-5452. https://doi.org/10.1021/acs.inorgchem.6b00484

(Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions : Processing, Mechanical Properties, and Density Functional Theory Calculations. / Lapauw, Thomas; Tytko, Darius; Vanmeensel, Kim; Huang, Shuigen; Choi, Pyuck Pa; Raabe, Dierk; Caspi, El'Ad N.; Ozeri, Offir; To Baben, Moritz; Schneider, Jochen M.; Lambrinou, Konstantina; Vleugels, Jozef.

In: Inorganic Chemistry, Vol. 55, No. 11, 06.06.2016, p. 5445-5452.

Research output: Contribution to journalArticle

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T1 - (Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions

T2 - Processing, Mechanical Properties, and Density Functional Theory Calculations

AU - Lapauw, Thomas

AU - Tytko, Darius

AU - Vanmeensel, Kim

AU - Huang, Shuigen

AU - Choi, Pyuck Pa

AU - Raabe, Dierk

AU - Caspi, El'Ad N.

AU - Ozeri, Offir

AU - To Baben, Moritz

AU - Schneider, Jochen M.

AU - Lambrinou, Konstantina

AU - Vleugels, Jozef

PY - 2016/6/6

Y1 - 2016/6/6

N2 - The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5% of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m1/2 for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m1/2 for the (Nb0.85, Zr0.15)4AlC3 solid solution.

AB - The solubility of zirconium (Zr) in the Nb4AlC3 host lattice was investigated by combining the experimental synthesis of (Nbx, Zr1-x)4AlC3 solid solutions with density functional theory calculations. High-purity solid solutions were prepared by reactive hot pressing of NbH0.89, ZrH2, Al, and C starting powder mixtures. The crystal structure of the produced solid solutions was determined using X-ray and neutron diffraction. The limited Zr solubility (maximum of 18.5% of the Nb content in the host lattice) in Nb4AlC3 observed experimentally is consistent with the calculated minimum in the energy of mixing. The lattice parameters and microstructure were evaluated over the entire solubility range, while the chemical composition of (Nb0.85, Zr0.15)4AlC3 was mapped using atom probe tomography. The hardness, Young's modulus, and fracture toughness at room temperature as well as the high-temperature flexural strength and E-modulus of (Nb0.85, Zr0.15)4AlC3 were investigated and compared to those of pure Nb4AlC3. Quite remarkably, an appreciable increase in fracture toughness was observed from 6.6 ± 0.1 MPa/m1/2 for pure Nb4AlC3 to 10.1 ± 0.3 MPa/m1/2 for the (Nb0.85, Zr0.15)4AlC3 solid solution.

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DO - 10.1021/acs.inorgchem.6b00484

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

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