High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti(3)AlC(2)

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	High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti(3)AlC(2)
	H. B. Zhang; X. Wu; K. G. Nickel; J. X. Chen; V. Presser
	2009
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	106 期号:1
摘要	The structural stability of the layered ternary carbide Ti(3)AlC(2) was studied up to 35 GPa using x-ray diffraction with a Merrill-Basset-type diamond anvil cell and ab initio calculations. The structure (P6(3)/mmc) was stable in the present pressure range without any phase transition. The Birch-Murnaghan equation of state was employed to fit the experimental pressure-volume date, from which the isothermal bulk modulus of Ti(3)AlC(2) was determined as 156 +/- 5 GPa, which was also supported by theoretical results. In addition, theoretical calculations described anisotropic pressure dependences of the lattice parameters, electronic structure, and bonding properties of Ti(3)AlC(2).
部门归属	[zhang, haibin; nickel, klaus georg; presser, volker] univ tubingen, inst geosci, d-72074 tubingen, germany. [wu, xiang] univ bayreuth, bayer geoinst, d-95440 bayreuth, germany. [chen, jixin] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;nickel, kg (reprint author), univ tubingen, inst geosci, wilhelmstr 56, d-72074 tubingen, germany;klaus.nickel@uni-tuebingen.de
关键词	Ab Initio Calculations Elastic Moduli Electronic Structure Equations Of State High-pressure Effects Lattice Constants Space Groups Titanium Compounds X-ray Diffraction Liquid Reaction Synthesis Electronic-structure Gpa Compression Ti3sic2 Behavior Crystal Ti3gec2 Sn
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32539
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. B. Zhang,X. Wu,K. G. Nickel,et al. High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti(3)AlC(2)[J]. Journal of Applied Physics,2009,106(1).
APA	H. B. Zhang,X. Wu,K. G. Nickel,J. X. Chen,&V. Presser.(2009).High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti(3)AlC(2).Journal of Applied Physics,106(1).
MLA	H. B. Zhang,et al."High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti(3)AlC(2)".Journal of Applied Physics 106.1(2009).