First-Principle and Experimental Study of a Gadolinium-Praseodymium-Cobalt Pseudobinary Intermetallic Compound
First-Principle and Experimental Study of a Gadolinium-Praseodymium-Cobalt Pseudobinary Intermetallic Compound
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钆-镨-钴准二元金属间化合物的第一性原理及实验研究
DOI：
10.1155/2015/753612
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Daniel David Azbill
中科院分区：
文献类型：
--
作者：
J. Goldsby;S. Raj;S. Guruswamy;Daniel David Azbill
采用第一性原理方法计算了模拟钴基二元合金（Gd，Pr）Co 17沿着的磁状态及其相应的晶格参数和密度。采用电弧熔炼和感应熔炼两种方法制备了复合材料，并与计算值进行了比较。感应熔化的样品表现出更大的均匀性，并成功地产生了R2Co17结构。计算值定性预测铁磁行为和晶格参数是在一个低的百分比。在计算方法的辅助下发展磁性合金有望更快地开发新的功能材料。
First-principles methods were used to determine the magnetic state of a simulated cobalt-based binary alloy (Gd,Pr)Co17 along with its corresponding lattice parameters and density. The resulting composition was fabricated using two methods arc-melting and induction-melting and compared with the calculated values. The induction-melted samples showed greater homogeneity and successfully produced the R2Co17 structure. Calculated values qualitatively predict ferromagnetic behavior and lattice parameters to be within a low percent. The development of magnetic alloys with the assistance of computational methods promises faster development of new functional materials.