Layered compound Nb3SiC2 predicted from first-principles theory

被引：37

作者：

Grechnev, A

Li, S

Ahuja, R

Eriksson, O

Jansson, U

Wilhelmsson, O

机构：

[1] Univ Uppsala, Dept Phys, S-75121 Uppsala, Sweden

[2] Univ Uppsala, Dept Chem Mat, S-75121 Uppsala, Sweden

来源：

APPLIED PHYSICS LETTERS | 2004年 / 85卷 / 15期

关键词：

D O I：

10.1063/1.1791734

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A previously unobserved ternary carbide, Nb3SiC2, belonging to the family of the so-called M(n+1)AX(n) or MAX phases is predicted from first-principles calculations. It has a theoretical bulk modulus of 269 Gpa, which is much higher than that of Ti3SiC2. The new phase is metastable with a formation energy of +0.02 eV/atom. We suggest that the phase may possibly be synthesized using thin film technology. The chemical binding of Nb3SiC2 is investigated using the balanced crystal orbital overlap population indicator and it is found to be dominated by the formation of Nb 4d-C 2p covalent bonds. (C) 2004 American Institute of Physics.

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页码：3071 / 3073

页数：3

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