Structures and Properties of β-Titanium Alloys Doped with Trace Transition Metals: A Density Functional Theory Study
| Autor: | Wenheng Wu, Wu Kaiqi, Luyu Wang, Zhibin Gao, Jia Song, Liang Zhang |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Enthalpy Thermodynamics 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Tetragonal crystal system Transition metal Density of states Density functional theory Chemical stability Physical and Theoretical Chemistry 0210 nano-technology Ground state |
| Zdroj: | Russian Journal of Physical Chemistry A. 94:2055-2063 |
| ISSN: | 1531-863X 0036-0244 |
| DOI: | 10.1134/s0036024420100283 |
| Popis: | We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti0.98X0.02 system by density functional theory (DFT) simulations to explore the effect of transition metal X (X = Ag, Cd, Co, Cr, Cu, Fe, Mn, Mo, Nb, Ni, Pd, Rh, Ru, Tc, and Zn) on the stability mechanism of β-titanium. Based on our calculations, the results of formation enthalpy and free energy show that the adding small amounts of X is beneficial to the thermodynamic stability of β-titanium. This behavior is well explained by the density of state (DOS). However, the tetragonal shear moduli of Ti0.98X0.02 systems are negative, indicating that β-titanium doping with a low concentration of X is still elastically unstable at 0 K. Therefore, we theoretically explain that β-titanium doped with trace transition metal X is unstable in the ground state. |
| Databáze: | OpenAIRE |
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