Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculations
Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculations
复制标题
Ni3Al 中的合金元素添加：第一性原理计算的位点偏好和对弹性性能的影响
DOI：
10.1016/j.commatsci.2011.09.016
复制
发表时间：
2012-02
影响因子：
3.3
通讯作者：
Li, Shusuo
中科院分区：
文献类型：
--
作者：
Wu, Qiong;Li, Shusuo
采用第一性原理计算研究了合金元素（Mo，Re，Ta，W，Ti，Co，Nb，Ru，Cr，Y）对Ni3Al弹性性能的影响。预测了不同温度和浓度下合金元素在Ni3Al中的位置偏好。计算了合金元素对Ni_3Al晶格常数的影响，并与实验数据拟合值进行了比较。研究了合金元素对Ni3Al弹性常数的影响。估算了含合金元素的单晶Ni3Al合金的定向剪切模量和杨氏模量。获得了多晶合金的体积模量、剪切模量和杨氏模量。结果发现，所有的合金元素占据Al位，除了Ru和Co，这可能会占据这两个网站取决于浓度和温度。除Cr、Co和Y外，其它元素均使单晶Ni_3Al的剪切模量和杨氏模量增大。除Co和Y外，其它元素均能提高Ni_3Al多晶的体弹性模量和剪切模量。具有较高体积模量的溶质原子倾向于提高Ni3Al合金的体积模量，并且体积模量也与溶质原子的摩尔体积有关。
First-principles calculations were performed to study the effects of alloying elements (Mo, Re, Ta, W, Ti, Co, Nb, Ru, Cr, Y) on the elastic properties of Ni3Al. The site preferences of the alloying elements in Ni3Al at different temperature and concentrations were predicted. The influence of alloying elements on the lattice parameters of Ni3Al were calculated and compared with the values fitted from experimental data. The effects of alloying elements on the elastic constants of Ni3Al were present. The directional shear and Young’s moduli for single-crystal Ni3Al alloys with alloying elements were estimated. The bulk, shear, and Young’s moduli of polycrystalline alloys were obtained. It is found that all the alloying elements occupy Al sites except Ru and Co, which may occupy both sites depending on concentration and temperature. All the elements increase shear and Young’s moduli of single-crystal Ni3Al in all orientations except Cr, Co and Y. All the elements increase both bulk and shear moduli of polycrystalline Ni3Al except Co and Y. The solute atoms with higher bulk modulus tend higher bulk modulus of Ni3Al alloys, and the bulk modulus is related to the mole volume either.
登录
查看更多内容
影响因子：
1.8
作者：
N. Warnken;H. Larsson;R. Reed
通讯作者：
N. Warnken;H. Larsson;R. Reed
影响因子：
3.2
作者：
Ravindran, P;Fast, L;Eriksson, O
通讯作者：
Eriksson, O
影响因子：
6
作者：
H. Schweiger;O. Semenova;W. Wolf;W. Püschl;W. Pfeiler;R. Podloucky;H. Ipser
通讯作者：
H. Schweiger;O. Semenova;W. Wolf;W. Püschl;W. Pfeiler;R. Podloucky;H. Ipser
影响因子：
3.3
作者：
S. Shang;A. Saengdeejing;Z. Mei;DongEung Kim;H. Zhang;S. Ganeshan;Yi Wang;Zi-kui Liu
通讯作者：
S. Shang;A. Saengdeejing;Z. Mei;DongEung Kim;H. Zhang;S. Ganeshan;Yi Wang;Zi-kui Liu
DOI：
10.1016/s0921-5093(03)00148-5
发表时间：
2003-09
影响因子：
6.4
作者：
Qi-zhi Chen;D. Knowles
通讯作者：
Qi-zhi Chen;D. Knowles