Electronic Structure and Stability of the Pd-Ni-P Bulk Metallic Glass
Electronic Structure and Stability of the Pd-Ni-P Bulk Metallic Glass
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DOI：
10.2320/matertrans.mf200617
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发表时间：
2007-06
影响因子：
1.2
通讯作者：
T. Takeuchi;Daisuke Fukamaki;H. Miyazaki;K. Soda;M. Hasegawa;H. Sato;U. Mizutani;T. Ito;S. Kimura
中科院分区：
文献类型：
--
作者：
T. Takeuchi;Daisuke Fukamaki;H. Miyazaki;K. Soda;M. Hasegawa;H. Sato;U. Mizutani;T. Ito;S. Kimura
为了研究Pd-Ni- p大块金属玻璃（BMG）的稳定机理，采用第一性原理计算方法研究了以磷原子为中心的（Ni,Pd）9P三角团簇及其晶体的电子结构；离散变分x势（DVX）簇计算和全势线性化增广平面波（FLAPW）波段计算。通过观察相关晶体的态密度，证实了磷与镍/钯之间存在共价键，其特征是带宽较窄，且（Ni,Pd）9P簇计算能很好地再现本征值。我们发现，作为理论计算的结果，三角团簇中的电子结构和电子数量允许团簇顶点和侧面的（Ni,Pd）原子被相邻的原子共享，并且团簇的连接方向和连接角度不会显着改变团簇的水平或团簇的内能。因此，集群网络在保持低内能的情况下具有较大的灵活性。这些特性导致了高稳定性的Pd-Ni-P BMG。(doi: 10.2320 / matertrans.MF200617)
In order to investigate the stabilization mechanism of the Pd-Ni-P bulk metallic glass (BMG), electronic structure of the (Ni,Pd)9P trigonal clusters with a phosphorus atom in the center and that of the relevant crystals were investigated by use of first principle calculations; discrete variational Xpotential (DVX� ) cluster calculation and full potential linearized augmented planewave (FLAPW) band calculation. Presence of the covalent bonds between phosphorus and nickel/palladium was confirmed in the relevant crystals by observing their density of states, that is characterized by the narrow bandwidth and the eigen values well reproduced by the (Ni,Pd)9P cluster calculation. We found, as a consequence of the theoretical calculations, that the electronic structure and the number of electrons in the trigonal cluster allow the (Ni,Pd) atoms at the vertices and sides of the clusters to be shared by the neighboring ones, and that the connection-direction and connection-angle of the cluster do not significantly alter the cluster levels nor the internal energy of the cluster. Consequently the network of the cluster has large degree of flexibility with keeping the low internal energy. These characteristics lead to the highly-stable Pd-Ni-P BMG. (doi:10.2320/matertrans.MF200617)