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首页> 外文期刊>Physica, B. Condensed Matter >Structural, elastic and electronic properties of typical NdMgT4 (T = Co, Ni, Cu) alloys from ab initio calculation
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Structural, elastic and electronic properties of typical NdMgT4 (T = Co, Ni, Cu) alloys from ab initio calculation

机译：来自AB Initio计算的典型NDMGT4（T = CO，Ni，Cu）合金的结构，弹性和电子性质

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摘要

The crystal structure, elastic and magnetic properties of important ternary Mg-based alloys NdMgT4 (T = Co, Ni, Cu) have been studied using reliable ab initio calculations. Both cohesive energy and charge density difference suggest that three alloys have good structural stability with the order: NdMgCo4 NdMgNi4 NdMgCu4. It shows that NdMgCo4 alloy has magnetic moments with the Co atoms being the main contribution, which is also in agreement with the calculated electronic structures. We find that NdMgT4 (T = Co, Ni, Cu) alloys are all ductile materials with bulk-to-shear modulus (B/G) values higher than 1.75. The trends of calculated values for the shear moduli C-s and C-44 are consistent with that of shear modulus G and young's modulus E, proving that NdMgT4 (T = Co, Ni, Cu) alloys exhibit good plasticity with the trend: NdMgNi4 NdMgCu4 NdMgCo4. These calculated results give the basis guidance for the design of rare earth-magnesium-transition metal (R-Mg-T) alloys with improved mechanical properties.
机译：使用可靠的AB Initio计算已经研究了重要的三元Mg基合金NDMGT4（T = CO，Ni，Cu）的晶体结构，弹性和磁性。粘性能量和电荷密度差异都表明，三种合金具有良好的结构稳定性，订单：Ndmgco4＆ ndmgni4＆ ndmgcu4。它表明，NDMGCO4合金具有磁性时刻，其中CO原子是主要贡献，也与计算出的电子结构一致。我们发现NDMGT4（T = CO，Ni，Cu）合金是具有高于1.75的块状剪切模量（B / G）值的所有延性材料。剪切模量C-S和C-44计算值的趋势与剪切模量G和杨氏模量E一致，证明NDMGT4（T = CO，Ni，Cu）合金具有良好的可塑性，具有趋势：Ndmgni4＆ ndmgcu4＆ ndmgco4。这些计算结果为稀土 - 镁 - 过渡金属（R-Mg-T）合金设计的基础指导提供了改进的机械性能。

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