The First Principles Approach to The Structural, Elastic, Electronic, Vibrational and Thermal Properties of CsCl type-ErAu Alloy
Abstract
Lanthanide-gold binary alloys are very
attracting attention in applications of electrical measuring technology based
on resistance. Such materials are considered suitable for electrical circuits
due to the large temperature stability. In this study, the structural, elastic,
electronic, vibrational and thermal properties of the CsCl-type crystal
structure of the ErAu binary alloy with two atoms in the unit cell are
investigated in the framework of the first principles approach. The lattice
parameter is found as 3.603 Å. Obtained structural parameters are consistent
with the available studies. Considering of electronic properties, the
electronic band structures, total and partial density of states of the ErAu
alloy are determined. From these calculations, it has been decided that ErAu
alloy is metallic in nature. The elastic constants are calculated using the
stress-strain method. The elastic constants are also obtained for different
pressure values. Elastic properties of the system present that ErAu alloy is
mechanically stable at different pressure values. Phonon frequencies are
calculated and the structure is determined as dynamically stable. To present
the thermal properties of ErAu alloy, the free energy, entropy and heat
capacity of the system are also obtained under increasing temperature values.
References
- [1] Corti C.W., Metallurgy of Microalloyed 24 Carat Golds. Gold Bull. 1999; 32: 39-47.
- [2] Zhao H., Ning Y., China’s ancient gold drugs. Gold Bull. 2001; 34: 24-29.
- [3] Ning Y., Properties and applications of some golds alloys modified by rare earth additions. Gold Bull. 2005; 38: 3-8.
- [4] Golyev B.B., Synthesis of Alloys, 1st ed. Metallurgy: Moscow, 1984.
- [5] Ahmad S., Ahmad R., Jalali-Asadabadi S., Ali Z., Ahmad I., First principle studies of electronic and magnetic properties of Lanthanide-Gold (RAu) binary intermetallics. Journal of Magnetism and Magnetic Materials. 2017; 422: 458-463.
- [6] Kresse G., Hafner J., Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. J. Phys. Rev. B. 1994; 49: 14251-14269.
- [7] Kresse G., Furthmuller J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Comput. Mater. Sci. 1996; 54: 11169.
- [8] Kohn W., Sham L.J., Self-consistent equations including exchange and correlation effects. Phys. Rev. A. 1965; 140: A1133-1138.
- [9] Blochl, P.E., Projector augmented-wave method. Phys. Rev. B. 1994; 50: 17953-17979.
- [10] Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B. 1999; 59: 1758-1775.
- [11] Perdew J.P., Burke K., Ernzerhof M., Generalized gradient approximation made simple. Phys. Rev. Lett. 1996; 77: 3865-3868.
- [12] Feynman R.P., Forces in molecules. Phys. Rev. B. 1939; 56: 340-343.
- [13] Hellmann H., Introduction to Quantum Chemistry, 1st ed. Deuticke: Leipzig and Wien, 1937.
- [14] Monkhorst H.J., Pack J.D., Special points for Brillouin-zone integrations. Phys. Rev. B. 1976; 13: 5188-5192.
- [15] Chao C.C., Luo H.L., Duwez P.J., CsCl-type compounds in binary alloys of rare-earth metals with gold and silver. J. of Appl. Phys. 1963; 34: 1971-1973.
- [16] Mehl M.J., Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds. Phys. Rev. B. 1993; 47: 2493-2500.
- [17] Wang S.Q., Ye H.Q., Ab initio elastic constants for the lonsdaleite phases of C, si and Ge. Journal of Physics: Condensed Matter. 2003; 240: 45-54.
- [18] Born M., Huang K., Dynamical Theory of Crystal Lattices, 1st ed. Clarendon: Oxford, 1954.
- [19] Pugh S.F., XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Phil. Mag. 1954; 45: 823-843.
- [20] Bannikov V.V., Shein I.R., Ivanovskii A.L., Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3. Phys. Status Solidi (RRL). 2007; 1: 89-91.
- [21] Johnston I., Keeler G., Rollins R, Spicklemire, S., Solid State Physics Simulations, The Consortium for Upper-Level Physics Software, John Wiley: New York, 1996. [22] Russell A.M., Ductility in intermetallic compounds. Advanced Engineering Materials. 2003; 5: 629-639.
- [23] Togo A., Oba F., Tanaka I., First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B. 2008; 78: 134106.
- [24] Togo A., Tanaka I., First principles phonon calculations in materials science. Scripta Materialia. 2015; 108: 1-5.
ErAu Alaşımının Yapısal, Elastik, Elektronik, Titreşimsel ve Termal Özelliklerine İlk İlkeler Yaklaşımı
Abstract
Lantanit-altın ikili alaşımları, dirence dayalı
elektrik ölçüm teknolojilerinin uygulamalarında çok dikkat çekmektedir. Bu tür
malzemeler, büyük sıcaklık kararlılığına bağlı olarak elektrik devreleri için
uygun kabul edilir. Bu çalışmada, birim hücredeki ErAu ikili alaşımının iki
atomlu CsCl-tipli kristal yapısının yapısal, elastik, elektronik, titreşimsel
ve termal özellikleri ilk ilkeler yaklaşımı çerçevesinde incelenmiştir. Örgü
parametresi 3.603 Å olarak bulunmuştur. Elde edilen yapısal parametreler mevcut
çalışmalarla tutarlıdır. Elektronik özelliklerini göz önüne alındığında,
elektronik bant yapıları, ErAu alaşımının toplam ve kısmi durumlarının yoğunluğu
belirlenir. Bu hesaplamalardan, ErAu alaşımının metalik özellikte olduğu
belirlenmiştir. Elastik sabitler, gerilme-zorlama yöntemi kullanılarak
hesaplanmıştır. Elastik sabitler, farklı basınç değerleri için de elde
edilmiştir. Sistemin elastik özellikleri ErAu alaşımının farklı basınç
değerlerinde mekanik olarak dengeli olduğunu ortaya koymaktadır. Fonon
frekansları hesaplanmıştır ve yapı dinamik olarak kararlı olarak belirlenmiştir.
ErAu alaşımının termal özelliklerini sunmak için, sistemin serbest enerjisi,
entropi ve ısı kapasitesi artan sıcaklık değerleri altında elde edilmiştir.
Keywords
ErAu Yapısal Elastik Elektronik Titreşimsel Termal CsCl tipi
References
- [1] Corti C.W., Metallurgy of Microalloyed 24 Carat Golds. Gold Bull. 1999; 32: 39-47.
- [2] Zhao H., Ning Y., China’s ancient gold drugs. Gold Bull. 2001; 34: 24-29.
- [3] Ning Y., Properties and applications of some golds alloys modified by rare earth additions. Gold Bull. 2005; 38: 3-8.
- [4] Golyev B.B., Synthesis of Alloys, 1st ed. Metallurgy: Moscow, 1984.
- [5] Ahmad S., Ahmad R., Jalali-Asadabadi S., Ali Z., Ahmad I., First principle studies of electronic and magnetic properties of Lanthanide-Gold (RAu) binary intermetallics. Journal of Magnetism and Magnetic Materials. 2017; 422: 458-463.
- [6] Kresse G., Hafner J., Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. J. Phys. Rev. B. 1994; 49: 14251-14269.
- [7] Kresse G., Furthmuller J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Comput. Mater. Sci. 1996; 54: 11169.
- [8] Kohn W., Sham L.J., Self-consistent equations including exchange and correlation effects. Phys. Rev. A. 1965; 140: A1133-1138.
- [9] Blochl, P.E., Projector augmented-wave method. Phys. Rev. B. 1994; 50: 17953-17979.
- [10] Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B. 1999; 59: 1758-1775.
- [11] Perdew J.P., Burke K., Ernzerhof M., Generalized gradient approximation made simple. Phys. Rev. Lett. 1996; 77: 3865-3868.
- [12] Feynman R.P., Forces in molecules. Phys. Rev. B. 1939; 56: 340-343.
- [13] Hellmann H., Introduction to Quantum Chemistry, 1st ed. Deuticke: Leipzig and Wien, 1937.
- [14] Monkhorst H.J., Pack J.D., Special points for Brillouin-zone integrations. Phys. Rev. B. 1976; 13: 5188-5192.
- [15] Chao C.C., Luo H.L., Duwez P.J., CsCl-type compounds in binary alloys of rare-earth metals with gold and silver. J. of Appl. Phys. 1963; 34: 1971-1973.
- [16] Mehl M.J., Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds. Phys. Rev. B. 1993; 47: 2493-2500.
- [17] Wang S.Q., Ye H.Q., Ab initio elastic constants for the lonsdaleite phases of C, si and Ge. Journal of Physics: Condensed Matter. 2003; 240: 45-54.
- [18] Born M., Huang K., Dynamical Theory of Crystal Lattices, 1st ed. Clarendon: Oxford, 1954.
- [19] Pugh S.F., XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Phil. Mag. 1954; 45: 823-843.
- [20] Bannikov V.V., Shein I.R., Ivanovskii A.L., Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3. Phys. Status Solidi (RRL). 2007; 1: 89-91.
- [21] Johnston I., Keeler G., Rollins R, Spicklemire, S., Solid State Physics Simulations, The Consortium for Upper-Level Physics Software, John Wiley: New York, 1996. [22] Russell A.M., Ductility in intermetallic compounds. Advanced Engineering Materials. 2003; 5: 629-639.
- [23] Togo A., Oba F., Tanaka I., First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B. 2008; 78: 134106.
- [24] Togo A., Tanaka I., First principles phonon calculations in materials science. Scripta Materialia. 2015; 108: 1-5.
Details
| Primary Language | English |
|---|---|
| Journal Section | Natural Sciences |
| Authors | |
| Publication Date | December 8, 2017 |
| Submission Date | June 7, 2017 |
| Acceptance Date | June 16, 2017 |
| Published in Issue | Year 2017 |