Effect of sulfur impurity on the stability of cubic zirconia and its interfaces with metals
Abstract
Based on the density functional theory (DFT), we evaluate the effect of sulfur impurity on the stability of cubic
* Corresponding authors
a
School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore, Singapore
E-mail:
aszchen@ntu.edu.sg
b China Nuclear Power Engineering Company LTD, Science Building, No.1001, Shangbu M Rd, Shenzhen, China
c
Institute of High Performance Computing, 1 Fusionopolis Way, 16-16 Connexis, Singapore, Singapore
E-mail:
wuping@ihpc.a-star.edu.sg
Based on the density functional theory (DFT), we evaluate the effect of sulfur impurity on the stability of cubic
O. I. Malyi, Z. Chen, G. G. Shu and P. Wu, J. Mater. Chem., 2011, 21, 12363 DOI: 10.1039/C1JM10908A
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