Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability

Patrick A. Burr; Denis Horlait; William E. Lee

doi:10.1080/21663831.2016.1222598

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Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability

Original Report | 更新时间：2026-08-19

- Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability
- Materials Research Letters Vol. 5, Issue 3, Pages: 144-157(2017)
- 作者机构：
  
  1. School of EE&T University of New South Wales
  2. CNRS/IN2P3 and University of Bordeaux Centre d’Etudes Nucléaires de Bordeaux-Gradignan Gradignan France
  3. Centre for Nuclear Engineering (CNE) & Department of Materials Imperial College
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2016.1222598
  CLC：
- Online First：22 September 2016，
  
  Published：2017
- 稿件说明：
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Patrick A. Burr, Denis Horlait, William E. Lee. Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability[J]. Materials Research Letters, 2017, 5(3): 144-157.
DOI：

Patrick A. Burr, Denis Horlait, William E. Lee. Experimental and DFT investigation of (Cr,Ti)3AlC2 MAX phases stability[J]. Materials Research Letters, 2017, 5(3): 144-157. DOI： 10.1080/21663831.2016.1222598.

摘要

Abstract

BSTRACTUsing a synergistic combination of experimental and computational methods

we shed light on the unusual solubility of (Cr

Ti)

AlC

MAX phase

showing that it may accommodate Cr only at very low concentrations (2 at%) or at the exact Cr/(Cr + Ti) ratio of 2/3

even when the ratio of reactants is far from this stoichiometry (1/2 ≤ Cr/(Cr + Ti) ≤ 5/6). In both phases

Cr exclusively occupies the

sites

bridging carbide layers with the Al layer. Despite this

the peculiar stability of (Cr

2/3

1/3

)

AlC

is attributed to the formation of strong

spin-polarized Cr–C bonds

which result in volume reduction and a marked increase in

c/a

ratio.

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