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�������պ����ѧѧ�� 2004, Vol. 30 Issue (10) :958-961    DOI:
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�м���1, ������2, ��ݱ�1*
1. �������պ����ѧ ���Ͽ�ѧ�빤��ѧԺ ���� 100083;
2. �׶�ʦ����ѧ ����ϵ, ���� 100037
Effect of Cr on ZrO2/Ni thermal barrier coatings interface cohesion
Shang Jiaxiang1, Wang Fuhe2, Xu Huibin1*
1. School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics�� Beijing 100083, China;
2. Department of Physics, Capital Normal University, Beijing 100037, China

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Abstract�� The thermal barrier coatings (TBC) are widely used in aeronautics and astronautics industry. The cohesion between the coatings and substrate is a vital effect in determining the TBC lifetime. The interface cohesion must strong enough in order to have longer lifetime. Based on density functional theory the first-principles discrete variational (DV) method was used to study the thermal barrier coating. The energy and electronic structure of the Cr-doped interface of TBCs (ZrO2Ni) were investigated. Result shows that after adding Cr on the interface, the system’s energy is reduced. The segregation energy of Cr is 6.03 eV. This means the system is more stable when Cr atom segregates on interface than that of clean system. Further analysis shows that the interface’s charge-density is increased after adding Cr, this is propitious to bond on the direction of spanning the interface, thereby the bonds between the substrate Ni and ZrO2 are enhanced; the bonds between atoms neighboring to Cr atom in plane are also enhanced.
Keywords�� heat barrier coats   charge density   first-principles   interface cohesion     
Received 2004-04-28;

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About author: �м��� (1963-),Ů,����������,������, shangjx@buaa.edu.cn.
�м���, ������, ��ݱ�.Cr��ZrO2/Ni����Ϳ������ϵ�Ӱ��[J]  �������պ����ѧѧ��, 2004,V30(10): 958-961
Shang Jiaxiang, Wang Fuhe, Xu Huibin.Effect of Cr on ZrO2/Ni thermal barrier coatings interface cohesion[J]  JOURNAL OF BEIJING UNIVERSITY OF AERONAUTICS AND A, 2004,V30(10): 958-961
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