First-principles Study on the Structure,Elasticity and Thermodynamic Properties of Fe-Ce Intermetallic Compounds AITranslate
Abstract AITranslate
The crystal structure,electronic structure,elastic and thermodynamic properties of Fe-Ce intermetallic compounds were systematically studied by the first-principles method based on density functional theory.The calculation results of enthalpy of formation and binding energy show that only CeFe2 can spontaneously form and has the strongest stability.The stability of CeFe2 is explained through the density of states.The calculation results of elastic properties show that the three compounds are all tough materials, CeFe2 has the lowest elastic modulus and elastic anisotropy,and its toughness is the best.The thermodynamic properties of CeFe2 are calculated based on the quasi-harmonic approximation (QHA)method,and the relationship between Helmholtz free energy and constant volume heat capacity with temperature was obtained.With the increase of temperature,the phonon constant volume heat capacity increases rapidly at first,and then stabilized gradually,which approaching the Dulong-Petit limit.The electron constant volume heat capacity increases linearly with the increase of temperature,which cannot be ignored at high temperature.
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DOI：
Chinese Library Classification Number:TF841.1[冶金工程—有色金属冶金]
Citation Information:
The crystal structure,electronic structure,elastic and thermodynamic properties of Fe-Ce intermetallic compounds were systematically studied by the first-principles method based on density functional theory.The calculation results of enthalpy of formation and binding energy show that only CeFe2 can spontaneously form and has the strongest stability.The stability of CeFe2 is explained through the density of states.The calculation results of elastic properties show that the three compounds are all tough materials, CeFe2 has the lowest elastic modulus and elastic anisotropy,and its toughness is the best.The thermodynamic properties of CeFe2 are calculated based on the quasi-harmonic approximation (QHA)method,and the relationship between Helmholtz free energy and constant volume heat capacity with temperature was obtained.With the increase of temperature,the phonon constant volume heat capacity increases rapidly at first,and then stabilized gradually,which approaching the Dulong-Petit limit.The electron constant volume heat capacity increases linearly with the increase of temperature,which cannot be ignored at high temperature.
quote
| GB/T 7714-2015 | [1] LIU Chen, MI Guo-fa, WANG You-chao, et al. First-principles Study on the Structure,Elasticity and Thermodynamic Properties of Fe-Ce Intermetallic Compounds[J]. Rare Metals and Cemented Carbides, 2019(1): 47-54. |
| MLA | [1] LIU Chen, et al., "First-principles Study on the Structure,Elasticity and Thermodynamic Properties of Fe-Ce Intermetallic Compounds." Rare Metals and Cemented Carbides, no. 1, 2019, pp. 47-54. |
| APA | [1] LIU Chen, MI Guo-fa, WANG You-chao, XU Lei, & LI Chang-yun. (2019). First-principles Study on the Structure,Elasticity and Thermodynamic Properties of Fe-Ce Intermetallic Compounds. Rare Metals and Cemented Carbides(1), 47-54. |
| IEEE | [1] LIU Chen, MI Guo-fa, WANG You-chao, XU Lei, and LI Chang-yun, "First-principles Study on the Structure,Elasticity and Thermodynamic Properties of Fe-Ce Intermetallic Compounds," Rare Metals and Cemented Carbides, no. 1, pp. 47-54, 2019. keywords: {Fe-Ce intermetallic compound;elastic properties;thermodynamic properties;first-principles} |