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Density Functional Study of Al-doped Ti Clusters

Author: XiangJun
Tutor: YanXiaoHong
School: Xiangtan University
Course: Condensed Matter Physics
Keywords: Clusters Density Functional Local ( spin ) density approximation Generalized gradient approximation Ab initio
CLC: TG111
Type: Master's thesis
Year: 2004
Downloads: 238
Quote: 1
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Abstract


In recent years, the design of new functional materials through computer simulations , that the so-called computational materials science has become one of the important means of design and performance analysis of the material . Clusters of transition metal alloy , was very interested in the singular characteristics , and potential applications , and related research and applications have made ??great achievements in the last two decades by the extensive attention . Compared to other transition metal atom clusters , titanium (Ti) metal clusters reported relatively small , its alloy clusters are rare . In this paper, density functional theory (DFT) study titanium aluminum alloy clusters - TiNAl (N = 1 ~ 13) electronic properties , from micro to reveal the nature of the structure and bonding of titanium aluminum alloy clusters changes. The thesis is divided into five parts . Research background and the purpose and significance of the research outlined in the introduction . The first chapter a more detailed description of the theoretical basis of the method of calculation - the density functional theory (DFT) and local ( spin ) density approximation (L (S) DA) and the generalized gradient approximation ( GGA ) . And a brief introduction to discrete variational method (DVM) ab initio quantum chemistry package ( DMOL3 ) . Chapter II Chapter III study of titanium aluminum alloy clusters using a de novo algorithm optimization resulting equilibrium geometry , on the basis of a detailed discussion of the physical properties of the stability of these structures , clusters magic number , and electronic structure . We found that the changes in structure , atomic valence and bonding properties exist in these clusters . Chapter 4, we use discrete variational method the density of states and magnetic properties of titanium aluminum alloy clusters and found that the structure and size of the clusters of magnetic moments . The fifth chapter of the work done a summary on the research to be carried out at the end to put forward some ideas and ready to work , especially in the titanium oxide clusters .

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CLC: > Industrial Technology > Metallurgy and Metal Craft > Metallurgy and Heat Treatment > Metallurgy ( Physical Metallurgy ) > Physics of metals
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