Oxygen incorporation in M2AlC (M = Ti, V, Cr)

被引：57

作者：

Baben, Moritz ^{[1
]}

Shang, Lin ^{[1
]}

Emmerlich, Jens ^{[1
]}

Schneider, Jochen M. ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, D-52074 Aachen, Germany

来源：

ACTA MATERIALIA | 2012年 / 60卷 / 12期

关键词：

MAX phase; Interstitials; Ab initio calculations; X-ray diffraction; Oxidation; TEMPERATURE OXIDATION BEHAVIOR; DIFFRACTION STRESS-ANALYSIS; AB-INITIO CALCULATIONS; ELASTIC PROPERTIES; CR2ALC; FILMS; TI2ALC; ALGORITHM; TI3ALC2; V2ALC;

D O I：

10.1016/j.actamat.2012.05.011

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Oxygen incorporation in the MAX phases Ti2AlC, V2AlC and Cr2AlC was studied by ab initio calculations. Comparing the calculated energies for oxygen incorporation indicates that oxygen substitutes for carbon in Ti2AlC and V2AlC, but is incorporated interstitially in the Al layer of Cr2AlC, even for carbon-deficient Cr2AlC. To evaluate these predictions, combinatorial d.c. sputtering was used to deposit thin films with different oxygen concentrations. Two phase regions of Cr2AlC and Cr2Al were investigated in order to study oxygen incorporation in carbon-deficient Cr2AlC. X-ray strain analysis data indicate that the a and c lattice parameters increase with oxygen content. These trends are in good agreement with the change in lattice parameters predicted by ab initio calculations and therefore corroborate the notion of interstitial oxygen incorporation in Cr2AlC. A metastable solubility limit for oxygen of 3.5 at.% was determined experimentally. This is the first report on interstitial oxygen in a MAX phase and may be of relevance during the initial stages of oxidation. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：4810 / 4818

页数：9

共 52 条

[1] Extending the rule of mixture to the sub unit-cell level
Baben, Moritz To
Music, Denis
Emmerlich, Jens
Schneider, Jochen M.
[J]. SCRIPTA MATERIALIA, 2011, 65 (08) : 735 - 738
[2] Fundamental structure forming phenomena of polycrystalline films and the structure zone models
Barna, PB
Adamik, M
[J]. THIN SOLID FILMS, 1998, 317 (1-2) : 27 - 33
[3] The MN+1AXN phases:: A new class of solids;: Thermodynamically stable nanolaminates
Barsoum, MW
[J]. PROGRESS IN SOLID STATE CHEMISTRY, 2000, 28 (1-4) : 201 - 281
[4] Oxidation of Tin+1AlXn (n=1-3 and X = C, N) -: II.: Experimental results
Barsoum, MW
Tzenov, N
Procopio, A
El-Raghy, T
Ali, M
[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2001, 148 (08) : C551 - C562
[5] Synthesis and characterization of a remarkable ceramic: Ti3SiC2
Barsoum, MW
ElRaghy, T
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1996, 79 (07) : 1953 - 1956
[6] Birkholz M, 2006, THIN FILM ANALYSIS BY X-RAY SCATTERING, P1
[7] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
BLOCHL, PE
JEPSEN, O
ANDERSEN, OK
[J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
[8] Density functional theory for transition metals and transition metal chemistry
Cramer, Christopher J.
Truhlar, Donald G.
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (46) : 10757 - 10816
[9] Phase stability of Ti2AlC upon oxygen incorporation: A first-principles investigation
Dahlqvist, Martin
Alling, Bjorn
Abrikosov, Igor A.
Rosen, Johanna
[J]. PHYSICAL REVIEW B, 2010, 81 (02)
[10] Electron correlation effects in the MAX phase Cr2AlC from first-principles
Du, Y. L.
Sun, Z. M.
Hashimoto, H.
Barsoum, M. W.
[J]. JOURNAL OF APPLIED PHYSICS, 2011, 109 (06)

← 1 2 3 4 5 6 →