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First-Principle Investigations on the Solid Strengthening Mechanism of Si in Cr2AlC
WangRuili 1 #,NiuYuan 1 *,Xiao Liou 2
1.School of Science, Beijing Jiaotong University, Beijing 100044
2.Center of Materials Science and Engineering, School of Mechanical and Electronic Control Engineering, Beijing Jiaotong University, Beijing 100044
*Correspondence author
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Funding: none
Opened online:19 April 2017
Accepted by: none
Citation: WangRuili,NiuYuan,Xiao Liou.First-Principle Investigations on the Solid Strengthening Mechanism of Si in Cr2AlC[OL]. [19 April 2017] http://en.paper.edu.cn/en_releasepaper/content/4724428
 
 
The first-principle method was used to investigate structural, elastic, and electronic properties of Cr2Al1-xSixC (x=0, 0.056, 0.111,0.167) to understand the solid strengthening mechanism. The calculated lattice constant (a and c) of Cr2AlC is in good agreement with the experimental results (within 2%), and the bulk modulus illustrates higher value after the incorporation of Si. Theoretical calculation of electronic properties reveals that the solid solution strengthening in Cr2Al1-xSixC is mainly caused by stronger hybridization bonds between Cr and Si atoms compared with those between Cr and Al atoms, leading to a denser electron charge distribution, higher bulk modulus, and also resulting in higher mechanical properties.
Keywords:First-principle; Cr2AlC; Solid strengthening; Electronic structure
 
 
 

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