High-throughput thermodynamic screening of carbide/refractory metal cermets for ultra-high temperature applications

Jian Peng; Edgar Lara-Curzio; Dongwon Shin

doi:10.1016/j.calphad.2019.101631

High-throughput thermodynamic screening of carbide/refractory metal cermets for ultra-high temperature applications

Jian Peng, Edgar Lara-Curzio, Dongwon Shin

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11 Scopus citations

Abstract

Carbide/refractory metal cermets possess attractive combinations of thermal and mechanical properties for ultra-high temperature structural applications. Using a high-throughput computational thermodynamic approach, 16 carbide/refractory metal cermet systems were identified, out of 1808 possible combinations, that could be fabricated by the displacive compensation of porosity (DCP) method using molten copper alloys as infiltrators at 1300 °C. Experimental results for ZrC/W and ZrC/Mo, and other proposed systems in the literature provide a level of validation to this approach. We found that copper alloys are more suitable for DCP than aluminum alloys owing to the low melting temperature of copper alloys (e.g., Zr₂Cu and Ti₂Cu), and the minimal chemical reaction as well as very limited mutual solid solubility of copper with refractory metals. Our results show that high-throughput thermodynamics calculation is a robust approach for systematically and thoroughly identifying refractory metal cermets that are suitable for DCP.

Original language	English
Article number	101631
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	66
DOIs	https://doi.org/10.1016/j.calphad.2019.101631
State	Published - Sep 2019

Funding

This work was sponsored by the U.S. Department of Energy's Fossil Energy Program Office , Clean Coal and Carbon Management Program . The support from Dr. Darren J. Mollot, the U.S. DOE Associate Deputy Assistant Secretary for Clean Coal & Carbon Management and Director of Exploratory Research and Innovation, is greatly appreciated. The authors thank their colleagues Bruce Pint, Sumit Bahl and Rishi Pillai ( ORNL ) and Omer Dogan ( NETL ) for reviewing the report and for valuable discussions. This work was sponsored by the U.S. Department of Energy's Fossil Energy Program Office, Clean Coal and Carbon Management Program. The support from Dr. Darren J. Mollot, the U.S. DOE Associate Deputy Assistant Secretary for Clean Coal & Carbon Management and Director of Exploratory Research and Innovation, is greatly appreciated. The authors thank their colleagues Bruce Pint, Sumit Bahl and Rishi Pillai (ORNL) and Omer Dogan (NETL) for reviewing the report and for valuable discussions.

Funders	Funder number
Clean Coal and Carbon Management Program
U.S. DOE Associate Deputy Assistant Secretary for Clean Coal & Carbon Management and Director of Exploratory Research and Innovation
U.S. Department of Energy
Office of Fossil Energy
Clean Coal
Oak Ridge National Laboratory
National Energy Technology Laboratory
Carbon Management Canada

Keywords

CALPHAD
Cermet
Displacive compensation of porosity
High-throughput computational thermodynamics

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10.1016/j.calphad.2019.101631

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title = "High-throughput thermodynamic screening of carbide/refractory metal cermets for ultra-high temperature applications",

abstract = "Carbide/refractory metal cermets possess attractive combinations of thermal and mechanical properties for ultra-high temperature structural applications. Using a high-throughput computational thermodynamic approach, 16 carbide/refractory metal cermet systems were identified, out of 1808 possible combinations, that could be fabricated by the displacive compensation of porosity (DCP) method using molten copper alloys as infiltrators at 1300 °C. Experimental results for ZrC/W and ZrC/Mo, and other proposed systems in the literature provide a level of validation to this approach. We found that copper alloys are more suitable for DCP than aluminum alloys owing to the low melting temperature of copper alloys (e.g., Zr2Cu and Ti2Cu), and the minimal chemical reaction as well as very limited mutual solid solubility of copper with refractory metals. Our results show that high-throughput thermodynamics calculation is a robust approach for systematically and thoroughly identifying refractory metal cermets that are suitable for DCP.",

keywords = "CALPHAD, Cermet, Displacive compensation of porosity, High-throughput computational thermodynamics",

author = "Jian Peng and Edgar Lara-Curzio and Dongwon Shin",

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AU - Peng, Jian

AU - Lara-Curzio, Edgar

AU - Shin, Dongwon

PY - 2019/9

Y1 - 2019/9

N2 - Carbide/refractory metal cermets possess attractive combinations of thermal and mechanical properties for ultra-high temperature structural applications. Using a high-throughput computational thermodynamic approach, 16 carbide/refractory metal cermet systems were identified, out of 1808 possible combinations, that could be fabricated by the displacive compensation of porosity (DCP) method using molten copper alloys as infiltrators at 1300 °C. Experimental results for ZrC/W and ZrC/Mo, and other proposed systems in the literature provide a level of validation to this approach. We found that copper alloys are more suitable for DCP than aluminum alloys owing to the low melting temperature of copper alloys (e.g., Zr2Cu and Ti2Cu), and the minimal chemical reaction as well as very limited mutual solid solubility of copper with refractory metals. Our results show that high-throughput thermodynamics calculation is a robust approach for systematically and thoroughly identifying refractory metal cermets that are suitable for DCP.

AB - Carbide/refractory metal cermets possess attractive combinations of thermal and mechanical properties for ultra-high temperature structural applications. Using a high-throughput computational thermodynamic approach, 16 carbide/refractory metal cermet systems were identified, out of 1808 possible combinations, that could be fabricated by the displacive compensation of porosity (DCP) method using molten copper alloys as infiltrators at 1300 °C. Experimental results for ZrC/W and ZrC/Mo, and other proposed systems in the literature provide a level of validation to this approach. We found that copper alloys are more suitable for DCP than aluminum alloys owing to the low melting temperature of copper alloys (e.g., Zr2Cu and Ti2Cu), and the minimal chemical reaction as well as very limited mutual solid solubility of copper with refractory metals. Our results show that high-throughput thermodynamics calculation is a robust approach for systematically and thoroughly identifying refractory metal cermets that are suitable for DCP.

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KW - Cermet

KW - Displacive compensation of porosity

KW - High-throughput computational thermodynamics

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ER -

High-throughput thermodynamic screening of carbide/refractory metal cermets for ultra-high temperature applications

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