Structure and bulk modulus of M2AlC (M=Ti, V, and Cr)

被引:194
作者
Sun, ZM
Ahuja, R
Li, S
Schneider, JM
机构
[1] Rhein Westfal TH Aachen, D-52074 Aachen, Germany
[2] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
关键词
D O I
10.1063/1.1599038
中图分类号
O59 [应用物理学];
学科分类号
摘要
We have performed theoretical studies of the bulk modulus of M2AlC, where M=Ti, V, Cr by means of ab initio total energy calculations using the projector augmented wave methods. Our estimated equilibrium volume and the lattice parameters (c/a) agree well (within +/-2% and +/-0.06%, respectively) with experimental data. The bulk modulus of M2AlC increases as Ti is substituted with V and Cr by 19% and 36%, respectively. This can be understood since the substitution of Ti by V and Cr is associated with an extensive increase in the M-Al and M-C bond energy. (C) 2003 American Institute of Physics.
引用
收藏
页码:899 / 901
页数:3
相关论文
共 15 条
[1]   The MN+1AXN phases:: A new class of solids;: Thermodynamically stable nanolaminates [J].
Barsoum, MW .
PROGRESS IN SOLID STATE CHEMISTRY, 2000, 28 (1-4) :201-281
[2]   Synthesis and characterization of a remarkable ceramic: Ti3SiC2 [J].
Barsoum, MW ;
ElRaghy, T .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1996, 79 (07) :1953-1956
[3]   FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].
BIRCH, F .
JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268
[4]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[5]   Full-potential electronic structure of Ti2AlC and Ti2AlN -: art. no. 113104 [J].
Hug, G ;
Fries, E .
PHYSICAL REVIEW B, 2002, 65 (11) :1-4
[6]   TI2AIN, EINE STICKSTOFFHALTIGE H-PHASE [J].
JEITSCHKO, W ;
NOWOTNY, H ;
BENESOVSKY, F .
MONATSHEFTE FUR CHEMIE, 1963, 94 (06) :1198-&
[7]   AN ANALYTICAL ELECTRON-MICROSCOPY STUDY OF THE RECENTLY REPORTED TI2AL PHASE IN GAMMA-TIAL ALLOYS [J].
KAUFMAN, MJ ;
KONITZER, DG ;
SHULL, RD ;
FRASER, HL .
SCRIPTA METALLURGICA, 1986, 20 (01) :103-108
[8]   From ultrasoft pseudopotentials to the projector augmented-wave method [J].
Kresse, G ;
Joubert, D .
PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775
[9]   AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS [J].
KRESSE, G ;
HAFNER, J .
PHYSICAL REVIEW B, 1993, 48 (17) :13115-13118
[10]   Local density functional calculations of the electronic structures of Ti2AlC and Ti3AlC [J].
Matar, SF ;
LePetitcorps, Y ;
Etourneau, J .
JOURNAL OF MATERIALS CHEMISTRY, 1997, 7 (01) :99-103