.png){kind=icon}
.png){kind=icon}
Return
Thermodynamic Assessment of the Bi-Sm and Ge-Sm Systems Supported by First-Principles Calculation
.png){kind=icon}
PRE
AI
K
Y
I
H
R
A
DOI：10.1007/s11669-025-01220-4.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The Bi-Sm and Ge-Sm systems have been optimized using calculation of phase diagrams (Calphad) method, coupled with first-principles calculations using density functional theory (DFT), to evaluate the thermodynamic parameters of the liquid and solid solutions phases and the intermetallic compounds within both systems. Each system contains five intermetallic phases: Bi2Sm, BiSm, Bi3Sm4, Bi3Sm5, BiSm2, Ge3Sm5, Ge4Sm5, GeSm, Ge5Sm3 and Ge3Sm2. All intermediate phases are stoichiometric, and their enthalpies of formation are computed with VASP code. The liquid excess Gibbs energy is described by the associate model, while the primary solid solutions for both systems are modelled using the Redlich-Kister polynomial.
Keywords:
CALPHAD method
First-principles calculations
Bi-Sm system
Ge-Sm system
Journal
J
IF:
1.7
Papers:
35
Citations:
3.5K
Organization
Cited Papers