Structural electronic and mechanical properties of YM2 (M = Mn, Fe, Co) laves phase compounds: First principle calculations analyzed with datamining approach

被引：10

作者：

Saidi, F. ^{[1
,2
]}

Sebaa, N. ^{[1
]}

Mahmoudi, A. ^{[1
]}

Aourag, H. ^{[1
]}

Merad, G. ^{[1
]}

Dergal, M. ^{[1
]}

机构：

[1] Abou Bekr Belkaid Univ Tlemcen, Unit Res Mat & Renewable Energies URMER, Div Mat Discovery DEPM, Tilimsen, Algeria

[2] High Sch Elect & Energet Engn ESGEE, Oran, Algeria

来源：

SOLID STATE COMMUNICATIONS | 2018年 / 274卷

关键词：

Ab-initio calculations DFT; Laves phases; Structural; Electronic and elastic properties; Datamining approach; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ELASTIC PROPERTIES; AB-INITIO; MAGNETIC-PROPERTIES; 1ST-PRINCIPLES CALCULATIONS; INTERMETALLIC COMPOUNDS; THERMAL-PROPERTIES; POLARIZED NEUTRON; HIGH-PRESSURE;

D O I：

10.1016/j.ssc.2018.02.013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (M = Mn, Fe, Co) with C15, C14 and C36 structures. We used the density functional theory within the framework of both pseudo-potentials and plane wave basis using VASP (Vienna Ab Initio Software Package). The calculated equilibrium structural parameters are in accordance with available theoretical values. Mechanical properties were calculated, discussed, and analyzed with data mining approach in terms of structure stability. The results reveal that YCo2 is harder than YFe2 and YMn2.

引用

页码：9 / 20

页数：12

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