Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations

Hui Zhang; Tao Hu; Xiaohui Wang; Zhaojin Li; Minmin Hu; Erdong Wu; Yanchun Zhou

doi:10.1038/srep14192

Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations

Sci Rep. 2015 Sep 21:5:14192. doi: 10.1038/srep14192.

Authors

Hui Zhang^{1

2}, Tao Hu^{1

2}, Xiaohui Wang¹, Zhaojin Li^{1

2}, Minmin Hu^{1

2}, Erdong Wu¹, Yanchun Zhou³

Affiliations

¹ Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China.
² University of Chinese Academy of Sciences, Beijing 100049, China.
³ Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials &Processing Technology, No.1 South Dahongmen Road, Beijing 100076, China.

Abstract

The conventional wisdom to tailor the properties of binary transition metal carbides by order-disorder phase transformation has been inapplicable for the machinable ternary carbides (MTCs) due to the absence of ordered phase in bulk sample. Here, the presence of an ordered phase with structural carbon vacancies in Nb4AlC3-x (x ≈ 0.3) ternary carbide is predicted by first-principles calculations, and experimentally identified for the first time by transmission electron microscopy and micro-Raman spectroscopy. Consistent with the first-principles prediction, the ordered phase, o-Nb4AlC3, crystalizes in P63/mcm with a = 5.423 Å, c = 24.146 Å. Coexistence of ordered (o-Nb4AlC3) and disordered (Nb4AlC3-x) phase brings about abundant domains with irregular shape in the bulk sample. Both heating and electron irradiation can induce the transformation from o-Nb4AlC3 to Nb4AlC3-x. Our findings may offer substantial insights into the roles of carbon vacancies in the structure stability and order-disorder phase transformation in MTCs.