Abstract
The structural, elastic and thermodynamic properties of the cubic Mo3Si and Mo3Ge intermetallics were investigated using density functional theory within the local density approximation (LDA) and generalized gradient approximation (GGA) methods. The results showed that the structural and elastic properties (i.e., elastic constants, bulk modulus, shear modulus and Young’s modulus) derived by the GGA method were in good agreement with the available experimental and theoretical values. Using the quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and coefficient of thermal expansion under pressure ranging from 0 to 25 GPa and at temperature ranging from 0 to 1800 K were obtained and analyzed for both compounds.
Similar content being viewed by others
References
J.A. Lemberg, R.O. Ritchie, Adv. Mater. 24, 3445 (2012)
E. Passa, G. Shao, P. Tsakiropoulos, Philos. Mag. A 75, 637 (1997)
S. Hanada, Curr. Opin. Sol. Stat. Mater. Sci. 2, 279 (1997)
D.A. Pankhurst, Z. Yuan, D. Nguyen-Manh, M.-L. Abel, G. Shao, J.F. Watts, D.G. Pettifor, P. Tsakiropoulos, Phys. Rev. B 71, 075114 (2005)
A.N. Christensen, J.E. Jorgensen, L. Pintschovius, F. Gompf, W. Reichardt, N. Lehner, Phys. Rev. B 34, 2751 (1986)
P.G. Biragoni, Ph.D. thesis, The Faculty of Mechanical Engineering, Otto-von-University, 2007
H.M. Tütüncü, S. Baǧci, P. Srivastava, Phys. Rev. B 82, 214510 (2010)
N. Ma, B.R. Cooper, B.S. Kang, J. Appl. Phys. 99, 053514 (2006)
A.K. McMahan, J.E. Klepeis, M.V. Schilfgaarde, M. Methfessel, Phys. Rev. B 50, 10742 (1994)
I. Papadimitriou, C. Utton, A. Scott, P. Tsakiropoulos, Metall. Mater. Trans. A 46, 566 (2015)
I. Papadimitriou, C. Utton, P. Tsakiropoulos, Acta Mater. 86, 23 (2015)
S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, M.C. Payne, Z. Kristallographie 220, 567 (2005)
M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002)
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
M. Ernzerhof, G.E. Scuseria, J. Chem. Phys. 110, 5029 (1999)
T.H. Fischer, J. Almlof, J. Chem. Phys. 96, 9768 (1992)
D.F. Shanno, Math. Comput. 24, 647 (1970)
P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16233 (1994)
M.A. Blanco, E. Francisco, V. Luaña, Comput. Phys. Commun. 158, 57 (2004)
P. Rogl, T.L. Bihan, H. Noël, J. Nucl. Mater. 288, 66 (2001)
R. Flukiger, A. Paoli, J. Muller, Solid State Commun. 14, 443 (1974)
J.C. Slater, J. Chem. Phys. 41, 3199 (1964)
F. Birch, J. Geophys. Res.: Solid Earth 83, 1257 (1978)
C. Vahlas, P.Y. Chevalier, E. Blanquet, Calphad 13, 273 (1989)
C.E. Silva, Ph.D. Thesis, University of Florida, 1994
T.G. Chart, High Temp. High Pres. 5, 241 (1973)
Y. Han, Y. Dai, D. Shu, J. Wang, B. Sun, J. Alloys Compd. 438, 327 (2007)
M. Krajci, J. Hafner, J. Phys.: Condens. Matter 14, 1865 (2002)
W.-C. Hu, Y. Liu, D.-J. Li, X.-Q. Zeng, C.-S. Xu, Physica B 427, 85 (2013)
Z. Chen, P. Zhang, D. Chen, Y. Wu, M. Wang, N. Ma, H. Wang, J. Appl. Phys. 117, 085904 (2015)
H. Hou, Z. Wen, Y. Zhao, L. Fu, N. Wang, P. Han, Intermetallics 44, 110 (2014)
G.V. Sin’ko, Phys. Rev. B 77, 104118 (2008)
W.-J. Ding, J.-X. Yi, P. Chen, D.-L. Li, L.-M. Peng, B.-Y. Tang, Solid State Sci. 14, 555 (2012)
M. Born, K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954)
D. Chen, Z. Chen, Y. Wu, M. Wang, N. Ma, H. Wang, Comput. Mater. Sci. 91, 165 (2014)
D. Shi, B. Wen, R. Melnik, S. Yao, T. Li, J. Solid State Chem. 182, 2664 (2009)
J.F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford University Press, New York, 1985)
S. Ganeshan, S.L. Shang, H. Zhang, Y. Wang, M. Mantina, Z.K. Liu, Intermetallics 17, 313 (2009)
D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992)
B. Fatima, S.S. Chouhan, N. Acharya, S.P. Sanyal, Intermetallics 53, 129 (2014)
R. Hill, Proc. Phys. Soc. London A 65, 349 (1952)
E. Zhao, J. Wang, J. Meng, Z. Wu, Comput. Mater. Sci. 47, 1064 (2010)
W. Voigt, Lehrbuchde Kristallphysik (Terubner, Leipzig, 1928)
A. Reuss, Z. Angew. Math. Mech. 9, 49 (1929)
A.D. McNaught, A. Wilkinson, IUPAC. Compendium of Chemical Terminology, 2nd edn. (the “Gold Book”) (Blackwell Scientific Publications, Oxford, 1997)
S.D. Poisson, Traité de Mécanique 2, 476 (1811)
G.N. Greaves, A.L. Greer, R.S. Lakes, T. Rouxel, Nat. Mater. 10, 823 (2011)
J. Xu, Z.Y. Li, X. Lu, Y. Yan, P. Munroe, Z.-H. Xie, J. Alloys Compd. 611, 179 (2014)
W.-C. Hu, Y. Liu, D.-J. Li, X.-Q. Zeng, C.-S. Xu, Comput. Mater. Sci. 83, 27 (2014)
H. Fu, D. Li, F. Peng, T. Gao, X. Cheng, Comput. Mater. Sci. 44, 774 (2008)
S.F. Pugh, Philos. Mag. 45, 823 (1954)
Y. Liu, W.-C. Hu, D.-J. Li, X.-Q. Zeng, C.-S. Xu, X.-J. Yang, Physica B, 432 33 (2014)
X. Tao, Y. Liu, R. Wang, Y. Ouyang, Y. Du, Y. He, Intermetallics 24, 15 (2012)
C. Kittel, Introduction to Solid State Physics, 7th edn. (Wiley, New York, 1996)
M. Gurvitch, A.K. Ghosh, B.L. Gyorffy, H. Lutz, O.F. Kammerer, J.S. Rosner, M. Strongin, Phys. Rev. Lett. 41, 1616 (1978)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Zhong, SY., Chen, Z., Wang, M. et al. Structural, elastic and thermodynamic properties of Mo3Si and Mo3Ge. Eur. Phys. J. B 89, 6 (2016). https://doi.org/10.1140/epjb/e2015-60383-y
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2015-60383-y