Open AccessFirst-Principles Investigation of β-Titanium Doping with Trace Transition Metal Elements
Author(s) -
Jia Song,
Luyu Wang,
Kaiqi Wu,
Wenheng Wu,
Liang Zhang
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/730/1/012016
Subject(s) - dopant , enthalpy , transition metal , doping , atomic radius , materials science , titanium , metal , trace (psycholinguistics) , thermodynamics , chemistry , metallurgy , physics , biochemistry , optoelectronics , organic chemistry , catalysis , linguistics , philosophy
The lattice parameters, formation enthalpy, and electronic structures of β -Ti doping with trace transition metal element X (X=Cr, In, Mo, Nb, Pd, Rh, Ru, Sc, Tc, and Y) were systematically calculated by first-principles simulations to explore the effect of these metal elements on the stability of β -Ti at 0 K. Based on our calculations, a satisfactory linear function is found between atomic radius of dopant X and corresponding volume difference. The formation enthalpy results show that the addition of trace transition metal X plays a positive role in the thermodynamical stability of β -Ti at 0 K. This intriguing behavior is well explained by the density of state (DOS).