Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

• Published in: RSC advances Vol. 10; no. 71; pp. 43783 - 43798
• Main Authors: Hadi, M A, Dahlqvist, M, Christopoulos, S-R G, Naqib, S H, Chroneos, A, A K M A Islam
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 2020; The Royal Society of Chemistry
• Subjects: Chemistry; Damage tolerance; Density functional theory; Fermi surfaces; Phase stability; Physical properties; Radiation damage; Radiation tolerance; Superconductivity; Zirconium
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d0ra07730e

Using density functional theory, the phase stability and physical properties, including structural, electronic, mechanical, thermal and vibrational with defect processes, of a newly synthesized 211 MAX phase V2SnC are investigated for the first time. The obtained results are compared with those found in the literature for other existing M2SnC (M = Ti, Zr, Hf, Nb, and Lu) phases. The formation of V2SnC is exothermic and this compound is intrinsically stable in agreement with the experiment. V2SnC has potential to be etched into 2D MXene. The new phase V2SnC and existing phase Nb2SnC are damage tolerant. V2SnC is elastically more anisotropic than Ti2SnC and less than the other M2SnC phases. The electronic band structure and Fermi surface of V2SnC indicate the possibility of occurrence of its superconductivity. V2SnC is expected to be a promising TBC material like Lu2SnC. The radiation tolerance in V2SnC is better than that in Lu2SnC.