Isometric heat capacity cv and isobar heat capacity cp of Ru metal in HCP,FCC,BCC and liquid state were calculated by using pure element systematic theory.The results are in good agreement with joint army-navy-air for...Isometric heat capacity cv and isobar heat capacity cp of Ru metal in HCP,FCC,BCC and liquid state were calculated by using pure element systematic theory.The results are in good agreement with joint army-navy-air force(JANAF) experimental value and the calculation result by first-principle(FP) method.But the results have great differences in contrast to Scientific Group Thermodata Europe(SGTE) database.The cause is found that it cannot neglect the electron devotion to heat capacity to adjust cp in one-atom(OA) method.The disparity between OA method and SGTE database was discussed.The main cause is that OA method adopts the crosspoint with iso-Ec-line and iso-a-line in hybritriangle to determine the properties,but SGTE database is obtained by extrapolation from activity measurements and critical assessment of data from a large number of binary system.Thermodynamic properties of Ru metal in HCP,FCC,BCC and liquid state,such as entropy S,enthalpy H and Gibbs energy G were calculated.Therefore,the full description of thermodynamic properties from 0 K to random temperature is implemented.展开更多
基金Project(50954006) supported by the National Natural Science Foundation of ChinaProject(2009GK3152) supported by Natural Science Foundation of Hunan Province, China+2 种基金Project(21KZ) supported by Scientific Research Fund of Hunan Provincial Education Department, ChinaProject supported by the Opening Measuring Fund of Large Precious Apparatus, ChinaProject supported by the State Key Laboratory of Powder Metallurgy, China
文摘Isometric heat capacity cv and isobar heat capacity cp of Ru metal in HCP,FCC,BCC and liquid state were calculated by using pure element systematic theory.The results are in good agreement with joint army-navy-air force(JANAF) experimental value and the calculation result by first-principle(FP) method.But the results have great differences in contrast to Scientific Group Thermodata Europe(SGTE) database.The cause is found that it cannot neglect the electron devotion to heat capacity to adjust cp in one-atom(OA) method.The disparity between OA method and SGTE database was discussed.The main cause is that OA method adopts the crosspoint with iso-Ec-line and iso-a-line in hybritriangle to determine the properties,but SGTE database is obtained by extrapolation from activity measurements and critical assessment of data from a large number of binary system.Thermodynamic properties of Ru metal in HCP,FCC,BCC and liquid state,such as entropy S,enthalpy H and Gibbs energy G were calculated.Therefore,the full description of thermodynamic properties from 0 K to random temperature is implemented.
