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Published February 1, 2015 | metadata_only
Journal Article

Combined computational and experimental investigation of the refractory properties of La_2Zr_2O_7


We demonstrate how key material properties that provide guidance in the design of refractory materials can be accurately determined via ab initio thermodynamic calculations in conjunction with experimental techniques based on synchrotron X-ray diffraction and thermal analysis under laser-heated aerodynamic levitation. The properties considered include melting point, heat of fusion, heat capacity, thermal expansion coefficients, thermal stability and sublattice disordering, as illustrated in a motivating example of lanthanum zirconate (La_2Zr_2O_7). This work also sheds light on the unresolved controversy of possible phase transition before melting and identifies specific mechanisms responsible for the material's high melting point. This study benefits from the use of two very recent techniques: (i) a new small-cell coexistence method that enables the accurate and efficient determination of the melting points from ab initio calculations alone; (ii) the experimental determination of solid structure at high temperatures by high-temperature synchrotron X-ray diffraction of laser-heated aerodynamically levitated samples.

Additional Information

© 2014 Acta Materialia Inc. Published by Elsevier Ltd. Received 26 April 2014; revised 4 October 2014; accepted 12 October 2014. Available online 25 November 2014. This research was supported by ONR under grant N00014-12- 1-0196 and by Brown University through the use of the facilities at its Center for Computation and Visualization. This work made use of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1053575. Use of the Advanced Photon Source (APS), an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the DOE under Contract No. DE-AC02-06CH11357.

Additional details

August 22, 2023
August 22, 2023