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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Magnetism, microstructure and First Principles calculations of atomized and annealed Ni_3Al
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Magnetism, microstructure and First Principles calculations of atomized and annealed Ni_3Al

机译：Ni_3Al雾化和退火的磁性，显微组织和第一性原理计算

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摘要

In this work Ni_3Al powder particles obtained by atomization were characterized magnetically and micro-structurally in as-atomized state and after annealing. Upon annealing the X-ray diffraction patterns show a noticeable increase of the signal of the ordered phase γ'-Ni_3Al, Ll_2, phase and the microstructure evolves from a lamellar and dendrite to a large grain microstructure. The Curie temperature of the as-atomized powder particles is 85 K and decreases after annealing down to 50 K. First Principles calculations were carried out to correlate the experimental observations with local order of Ni and Al atoms and illustrate the importance of the local order in the density of states at the Fermi level, showing how the magnetic moment depends on the Ni and Al atomic position.
机译：在这项工作中，对通过雾化获得的Ni_3Al粉末颗粒进行了原子化和退火后的磁性和微观结构表征。在退火后，X射线衍射图显示出有序相γ'-Ni_3Al，Ll_2的信号显着增加，并且显微组织从片状和枝状转变为大晶粒的显微组织。雾化后的粉末颗粒的居里温度为85 K，退火后降至50 K时会降低。进行了第一性原理计算，以将实验观察值与Ni和Al原子的局部顺序相关联，并说明了局部顺序在Ni中的重要性。费米能级的状态密度，表明磁矩如何取决于Ni和Al原子位置。

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