TY - JOUR
T1 - Strengthening effects of alloying elements W and Re on Ni3Al
T2 - A first-principles study
AU - Gong, Wei
AU - Zhao, Wenyue
AU - Miao, Naihua
AU - Zhou, Jian
AU - Sun, Zhimei
AU - Li, Shusuo
AU - Gong, Shengkai
N1 - Publisher Copyright:
© 2017
PY - 2018/3
Y1 - 2018/3
N2 - The structural stabilities, mechanical and thermodynamic properties of pure and alloyed Ni3Al systems have been investigated systematically, based on density functional theory and Debye-Grüneisen model. Close attentions are paid to alloying elements W and Re by studying the strengthening effects of single-alloying element W, Re, Mo, Ta, Ru and co-alloying elements WRe, WMo, ReMo, WTa, ReTa, WRu, ReRu, which substitute the Al site and the nearest neighboring Al-Al sites, respectively. The calculated formation energies and elastic constants show that all the alloyed Ni3Al are thermodynamically and mechanically stable. It is found that alloying elements W has similar effects on the mechanical and thermodynamic properties of Ni3Al to those of Re, which suggests a possibility of replacing Re with W in Ni-based single crystal superalloys. In addition, co-alloyings with different elements have no distinct synergistic enhancement but simple combined effect on the mechanical properties of Ni3Al. The enhanced chemical bondings between the alloying atoms W/Re and the neighboring host atoms Ni are considered to be the main strengthening mechanisms in W/Re alloyed Ni3Al systems.
AB - The structural stabilities, mechanical and thermodynamic properties of pure and alloyed Ni3Al systems have been investigated systematically, based on density functional theory and Debye-Grüneisen model. Close attentions are paid to alloying elements W and Re by studying the strengthening effects of single-alloying element W, Re, Mo, Ta, Ru and co-alloying elements WRe, WMo, ReMo, WTa, ReTa, WRu, ReRu, which substitute the Al site and the nearest neighboring Al-Al sites, respectively. The calculated formation energies and elastic constants show that all the alloyed Ni3Al are thermodynamically and mechanically stable. It is found that alloying elements W has similar effects on the mechanical and thermodynamic properties of Ni3Al to those of Re, which suggests a possibility of replacing Re with W in Ni-based single crystal superalloys. In addition, co-alloyings with different elements have no distinct synergistic enhancement but simple combined effect on the mechanical properties of Ni3Al. The enhanced chemical bondings between the alloying atoms W/Re and the neighboring host atoms Ni are considered to be the main strengthening mechanisms in W/Re alloyed Ni3Al systems.
KW - Ab initio calculations
KW - Elastic properties
KW - Electronic structure
KW - Intermetallic compounds
KW - Thermodynamic properties
UR - https://www.scopus.com/pages/publications/85042216432
U2 - 10.1016/j.commatsci.2017.11.047
DO - 10.1016/j.commatsci.2017.11.047
M3 - 文章
AN - SCOPUS:85042216432
SN - 0927-0256
VL - 144
SP - 23
EP - 31
JO - Computational Materials Science
JF - Computational Materials Science
ER -