TY - GEN
T1 - Stability of α phase in Ti alloys containing Al or Zr from first-principles calculations
AU - Zhou, Zhongbo
AU - Kou, Hongchao
AU - Xue, Xiang Yi
AU - Chang, Hui
AU - Zhang, Lijun
AU - Li, Jingshan
PY - 2013
Y1 - 2013
N2 - The energetic and electronic structure of α-type Ti1-xXx(X=Al and Zr, x=0.0625, 0.125, 0.185, 0.250, 0.3125and 0.375) binary alloys were calculated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The results show that the formation energy decreases with the composition of Al, while increases with composition of Zr, which indicate that α phase can be enhanced by increasing the Al contents while weaken by increasing Zr contents. The DOS results shows that the Fermi levels of Ti1-xAlxand Ti1-xZrxfall on a dip of a DOS curve, which means the α structure of these alloys is stable. When the Al content is increased, the charge transfer between the Al and its neighbors becomes more evident, and enhance the stability of the α phase. With an increase of Zr content, repulsive interaction between two Ti atoms strengthen, which result in the α phase stability decrease.
AB - The energetic and electronic structure of α-type Ti1-xXx(X=Al and Zr, x=0.0625, 0.125, 0.185, 0.250, 0.3125and 0.375) binary alloys were calculated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The results show that the formation energy decreases with the composition of Al, while increases with composition of Zr, which indicate that α phase can be enhanced by increasing the Al contents while weaken by increasing Zr contents. The DOS results shows that the Fermi levels of Ti1-xAlxand Ti1-xZrxfall on a dip of a DOS curve, which means the α structure of these alloys is stable. When the Al content is increased, the charge transfer between the Al and its neighbors becomes more evident, and enhance the stability of the α phase. With an increase of Zr content, repulsive interaction between two Ti atoms strengthen, which result in the α phase stability decrease.
KW - First-principles calculations
KW - Stability
KW - Titanium
KW - α phase
UR - http://www.scopus.com/inward/record.url?scp=84873341826&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/AMR.634-638.1831
DO - 10.4028/www.scientific.net/AMR.634-638.1831
M3 - 会议稿件
AN - SCOPUS:84873341826
SN - 9783037855898
T3 - Advanced Materials Research
SP - 1831
EP - 1835
BT - Advances in Chemical, Material and Metallurgical Engineering
T2 - 2012 2nd International Conference on Chemical, Material and Metallurgical Engineering, ICCMME 2012
Y2 - 15 December 2012 through 16 December 2012
ER -