TY - JOUR
T1 - Phase diagram exploration of Tc-Al-B
T2 - From bulk Tc2AlB2to two-dimensional Tc2B2
AU - Zhang, Heng
AU - Wang, Junjie
AU - Khazaei, Mohammad
AU - Guégan, Frédéric
AU - Frapper, Gilles
N1 - Publisher Copyright:
© the Owner Societies 2021.
PY - 2021/10/14
Y1 - 2021/10/14
N2 - In this study, the ternary phase diagram of the Tc-Al-B system is constructed by a combination of an evolutionary algorithm and density functional theory calculations. Four novel phases are predicted, including three binary compounds (P1̄ Al7B15,CmcmTcAl2, andC2 TcAl3) and one ternary compound (CmmmTc2AlB2). All predicted structures are mechanically, dynamically, and thermodynamically stable. Among the predicted phases,P1̄ Al7B15resembles the experimental structure of Al0.93B2andCmmmTc2AlB2corresponds to the 212-type MAB phase. Due to the in- and out-of-plane anisotropic chemical bonding inCmmmTc2AlB2, a tetragonal two-dimensional (2D) Tc2B2structure could be possibly exfoliated by chemical removal of Al atoms. The electronic structure calculations indicate that the 2D Tc2B2structure and its potential layered precursors are all metallic. Furthermore, the chemical reactivity of H, F, O and, OH ligands with the 2D Tc2B2surface is studied and the associated 2D surface-functionalized Tc2B2derivatives are found to be metallic. It is revealed that the F and O functional groups strengthen the surface atomic layer of 2D Tc2B2and enhance the Young's moduli.
AB - In this study, the ternary phase diagram of the Tc-Al-B system is constructed by a combination of an evolutionary algorithm and density functional theory calculations. Four novel phases are predicted, including three binary compounds (P1̄ Al7B15,CmcmTcAl2, andC2 TcAl3) and one ternary compound (CmmmTc2AlB2). All predicted structures are mechanically, dynamically, and thermodynamically stable. Among the predicted phases,P1̄ Al7B15resembles the experimental structure of Al0.93B2andCmmmTc2AlB2corresponds to the 212-type MAB phase. Due to the in- and out-of-plane anisotropic chemical bonding inCmmmTc2AlB2, a tetragonal two-dimensional (2D) Tc2B2structure could be possibly exfoliated by chemical removal of Al atoms. The electronic structure calculations indicate that the 2D Tc2B2structure and its potential layered precursors are all metallic. Furthermore, the chemical reactivity of H, F, O and, OH ligands with the 2D Tc2B2surface is studied and the associated 2D surface-functionalized Tc2B2derivatives are found to be metallic. It is revealed that the F and O functional groups strengthen the surface atomic layer of 2D Tc2B2and enhance the Young's moduli.
UR - http://www.scopus.com/inward/record.url?scp=85116865994&partnerID=8YFLogxK
U2 - 10.1039/d1cp02116h
DO - 10.1039/d1cp02116h
M3 - 文章
AN - SCOPUS:85116865994
SN - 1463-9076
VL - 23
SP - 22086
EP - 22095
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 38
ER -