TY - JOUR
T1 - On the scaling factor in Debye-Grüneisen model
T2 - A case study of the Mg-Zn binary system
AU - Liu, Xuan L.
AU - Vanleeuwen, Brian K.
AU - Shang, Shun Li
AU - Du, Yong
AU - Liu, Zi Kui
N1 - Funding Information:
This work is financially supported by the Center for Computational Materials Design (CCMD) and the National Science Foundation (NSF) – United States with Grant No. DMR-1006557 . Computing clusters LION and Cyberstar are provided by the Materials Simulation Center and the Research Computing and Cyberinfrastructure Group at the Pennsylvania State University. B.K.V. acknowledges the NSF with Grant Nos. DMR-0820404 and DMR-1210588. Z.K.L. and Y. D. acknowledge the National Natural Science Foundation of China with Grant No. 51429101 .
PY - 2015/2/12
Y1 - 2015/2/12
N2 - The utility of the Debye-Grüneisen has been investigated with respect to a finite-temperature fitting parameter known as the scaling factor. This scaling factor is studied using bcc, fcc, hcp systems and the Mg-Zn binary system. Predicted Debye temperatures, using a calculated scaling factor, show good agreement with experiments and improvements over the scaling factor derived by Moruzzi et al. Finite-temperature thermodynamic properties of Mg, Zn, Mg4Zn7, MgZn2, and Mg2Zn11 are investigated to show the efficiency and improved accuracy of the calculated scaling factor. For the intermetallic compounds except Mg2Zn11, ΘD predictions are improved upon greatly by implementing a calculated scaling factor. Along the same line, heat capacity is also predicted, showing good agreement with experimental values for these compounds. For Mg2Zn11, the Debye-Grüneisen model cannot account for anomalous lattice dynamics at low temperatures.
AB - The utility of the Debye-Grüneisen has been investigated with respect to a finite-temperature fitting parameter known as the scaling factor. This scaling factor is studied using bcc, fcc, hcp systems and the Mg-Zn binary system. Predicted Debye temperatures, using a calculated scaling factor, show good agreement with experiments and improvements over the scaling factor derived by Moruzzi et al. Finite-temperature thermodynamic properties of Mg, Zn, Mg4Zn7, MgZn2, and Mg2Zn11 are investigated to show the efficiency and improved accuracy of the calculated scaling factor. For the intermetallic compounds except Mg2Zn11, ΘD predictions are improved upon greatly by implementing a calculated scaling factor. Along the same line, heat capacity is also predicted, showing good agreement with experimental values for these compounds. For Mg2Zn11, the Debye-Grüneisen model cannot account for anomalous lattice dynamics at low temperatures.
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U2 - 10.1016/j.commatsci.2014.10.056
DO - 10.1016/j.commatsci.2014.10.056
M3 - Article
AN - SCOPUS:84910650309
SN - 0927-0256
VL - 98
SP - 34
EP - 41
JO - Computational Materials Science
JF - Computational Materials Science
ER -