MAX相铬基化合物的磁性元素掺杂效应研究与功能属性探索

项目名称： MAX相铬基化合物的磁性元素掺杂效应研究与功能属性探索

项目编号： No.51301165

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 一般工业技术

项目作者： 蔺帅

作者单位： 中国科学院合肥物质科学研究院

项目金额： 25万元

中文摘要： MAX相铬基化合物Cr1+nAXn(n=1-3；A=Al,Ga,Ge,Sn等；X=C,N)因具有丰富的物性和潜在的应用前景(如：强电子关联性，良好的导电、导热性，强抗氧化、抗腐蚀性，高弹性模量，低硬度等)而受到人们广泛关注。由于大多数MAX相铬基化合物为非磁性，因此在其磁性方面的研究较少。2011年，M.Dahlqvist等人从理论上证明了在此类材料中进行磁性掺杂的可行性。此外，研究表明此类材料的费米面态密度主要由Cr-3d电子贡献，在Cr位进行磁性元素掺杂将对其物性特别是磁性产生极大影响，并有可能出现新奇的功能属性。本项目拟研究Cr位磁性元素掺杂对MAX相铬基化合物的结构、磁性、电输运、热输运等物性的影响，并研究磁性掺杂所引入的磁性层之间的磁耦合效应。同时还将基于第一性原理的计算，建立合适的理论模型来解释实验结果。希望通过实验、理论两方面结合,对此类材料的磁性掺杂有一个较全面的认识。

中文关键词： MAX相铬基化合物；磁性元素掺杂；固溶体；电子相图；第一性原理计算

英文摘要： Recently, the MAX phase Cr-based compounds with a formula Cr1+nAXn (n = 1-3; A = Al, Ga, Ge, Sn etc.; X = C, N) have attracted considerable attention owing to their rich physical properties and potential applications such as strong electron correlation, good electrical and thermal conductivity, strong resistance to oxidation and corrosion resistance, high elastic modulus and low hardness. Since most of the MAX phase Cr-based compounds are non-magnetic, their magnetic investigatons are lacking. In 2011, M.Dahlqvist et al cofirmed the feasibility of magnetic doping in this system. Furthermore, according to the previous theoretical studies, the density of states at the Fermi level is mainly contributed from Cr-3d electrons.The magnetic elements doping on Cr site can give rise to an enormous influence on physical properties and may result in some novel functional properties in this system. In this project, we will investigate the effect of magnetic doping on Cr site on the structural, magnetic, electrical / thermal transport properties of the MAX phase Cr-based compounds. At the same time, for the magnetic elements doped MAX phase Cr-based compounds, we will also study the magnetic coupling effect between the magnetic layers which are resulted from the magnetic doping. Meanwhile, based on the first principles calcu

英文关键词： MAX phase Cr-based compounds；Magnetic elements doping；Solid solution；Electrical phase diagram；First principle calculation