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First-principles Study of NiAl Alloyed with Rare Earth Element Ce

You Wang

材料科学技术（英）

The structural, elastic, and electronic properties of NiAl alloyed with rare earth element (REE) Ce have been investigated by using density functional theory (DFT). It is found that Ce has a strong Al site preference and causes lattice distortion of NiAl. The calculation of elastic constants shows that Ce increased both the hardness and the ductility of NiAl, which could be explained by the formation of new ionic bonds between Al (and Ni) and Ce and the enhancement of covalent bonds in Ni₈Al₇Ce. Our results are in good agreement with the available experimental data and other theoretical results.

关键词: Point defects

First-principles Study of NiAl Alloyed with Rare Earth Element Ce

You Wang

材料科学技术（英）

The structural, elastic, and electronic properties of NiAl alloyed with rare earth element (REE) Ce have been investigated by using density functional theory (DFT). It is found that Ce has a strong Al site preference and causes lattice distortion of NiAl. The calculation of elastic constants shows that Ce increased both the hardness and the ductility of NiAl, which could be explained by the formation of new ionic bonds between Al (and Ni) and Ce and the enhancement of covalent bonds in Ni₈Al₇Ce. Our results are in good agreement with the available experimental data and other theoretical results.

关键词: Point defects

First-principles Study of NiAl Alloyed with Rare Earth Element Ce

材料科学技术（英）

关键词: NiAl合金 , 稀土元素 , 第一原理 , 密度泛函理论 , 铈 , 弹性常数 , 电子性质 , 计算结果