Full-potential electronic structure of Ti2AlC and Ti2AlN -: art. no. 113104

被引：95

作者：

Hug, G ^{[1
]}

Fries, E ^{[1
]}

机构：

[1] Off Natl Etud & Rech Aerosp, CNRS, Lab Etud Microstruct, F-92322 Chatillon, France

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.65.113104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic structures of the hexagonal Ti2AlC and Ti2AlN compounds with Cr2AlC-type structure calculated within the full-potential linearized augmented plane-waves formalism are presented. Geometrical optimization of the unit cell are in good agreement with experimental data. The analysis of the site and momentum projected densities of states shows that bonding is due to Ti d-C p (or Ti d-N p) and Ti d-Al p hybridizations. It is found that the intensity of the total density of state at Fermi level is higher for Ti2AlN that has also a higher electrical conductivity. Results are compared to a recent work by Zhou and Sun(1) who assume a different crystal structure.

引用

页码：1 / 4

页数：4

共 50 条

[41] Electronic structure investigation of Ti3AlC2, Ti3SiC2, and Ti3GeC2 by soft x-ray emission spectroscopy -: art. no. 245101
Magnuson, M
Palmquist, JP
Mattesini, M
Li, S
Ahuja, R
Eriksson, O
Emmerlich, J
Wilhelmsson, O
Eklund, P
Högberg, H
Hultman, L
Jansson, U
PHYSICAL REVIEW B, 2005, 72 (24)
[42] Influence of water vapor on the oxidation behavior of Ti3AlC2 and Ti2AlC
Lin, Z. J.
Li, M. S.
Wang, J. Y.
Zhou, Y. C.
SCRIPTA MATERIALIA, 2008, 58 (01) : 29 - 32
[43] Deposition of Ti2AlC and Ti3AlC2 epitaxial films by magnetron sputtering
Wilhelmsson, O
Palmquist, JP
Nyberg, T
Jansson, U
APPLIED PHYSICS LETTERS, 2004, 85 (06) : 1066 - 1068
[44] Preparation and Characterization of Ti2AlN Films
Liu K.
Wang L.
Liu J.
Jin S.
Jixie Gongcheng Xuebao/Journal of Mechanical Engineering, 2019, 55 (16): : 77 - 84
[45] Tribological Properties of Textured Ti2AlN
Sakka Y.
Musha S.
Morita K.
Kasahara A.
Tosa M.
Suzuki T.S.
Funtai Oyobi Fummatsu Yakin/Journal of the Japan Society of Powder and Powder Metallurgy, 2023, 70 (10): : 437 - 441
[46] Raman active phonon modes and heat capacities of Ti2AlC and Cr2AlC ceramics:: first-principles and experimental investigations -: art. no. 101902
Wang, JY
Zhou, YC
Lin, ZJ
Meng, FL
Li, F
APPLIED PHYSICS LETTERS, 2005, 86 (10) : 1 - 3
[47] Preparation of Ti2AlN by reactive sintering
Luginina M.A.
Kovalev D.Y.
Sytschev A.E.
International Journal of Self-Propagating High-Temperature Synthesis, 2016, 25 (1) : 35 - 38
[48] Mechanical and electronic properties of Ti2AlN and Ti4AlN3: a first-principles study
Feng, Wenxia
Cui, Shouxin
CANADIAN JOURNAL OF PHYSICS, 2014, 92 (12) : 1652 - 1657
[49] On the interactions of Ti2AlC, Ti3AlC2, Ti3SiC2 and Cr2AlC with palladium at 900 °C
Bentzel, G. W.
Sokol, M.
Griggs, J.
Lang, A. C.
Barsoum, M. W.
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 771 : 1103 - 1110
[50] Noncollinear full-potential studies of γ-Fe -: art. no. 014447
Sjöstedt, E
Nordström, L
PHYSICAL REVIEW B, 2002, 66 (01)

← 1 2 3 4 5 →