DFT evolutionary search for Mg 2 Si under pressure Yu.V. Luniakov Institute of Automation and Control Processes, Vladivostok, Russia Department of Surface.

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Presentation transcript:

DFT evolutionary search for Mg 2 Si under pressure Yu.V. Luniakov Institute of Automation and Control Processes, Vladivostok, Russia Department of Surface Physics

Оbjectives To search for new structures near transition pressures To study how Universal Structure Predictor for Evolutionary Xtallography can reproduce the known structure

Оbjectives To study how Universal Structure Predictor for Evolutionary Xtallography can reproduce the known structure To search for new structures near transition pressures

A.R. Oganov. Modern Methods of Crystal Structure Prediction. (Wiley- VCH., 2010) ISBN:

Methodology A.R. Oganov Modern Methods of Crystal Structure Prediction. (Wiley-VCH., 2010) ISBN:

Object of investigation

Thermoelectric conversion effective material Abundant and environmental friendly material

225, Fm3m62, Pnma 194, P6 3 /mmc Si Mg P=7.5 GPa P=21.3 GPa

VASP code, Kresse, G. and Furhmüller, J. (2007). Institut für Materialphysik. Universität Wien, Austria Conjugate gradient type of ionic relaxation Generalized Gradient Approximation of Perdew Burke Enzerof form 1 for the exchange and correlation functional 1 J.P. Perdew, K. Burke, M. Ernzerhof (1996). Phys. Rev. Lett. 77: projector-augmented wave pseudopotentials (PAW) Kresse, G. and Joubert, D. (1999). Phys. Rev. B 59: Details of total energy calculations: Computational details: E cut = eV Unit cell consists of 4 Si and 8 Mg atoms k-point meshes resolution: 2  0.01 Å -1 – 2  0.02 Å -1 ~ Si 8 Mg Random initial distributions

VASP code, Kresse, G. and Furhmüller, J. (2007). Institut für Materialphysik. Universität Wien, Austria Conjugate gradient type of ionic relaxation Generalized Gradient Approximation of Perdew Burke Enzerof form 1 for the exchange and correlation functional 1 J.P. Perdew, K. Burke, M. Ernzerhof (1996). Phys. Rev. Lett. 77: projector-augmented wave pseudopotentials (PAW) Kresse, G. and Joubert, D. (1999). Phys. Rev. B 59: Details of total energy calculations: Computational details: E cut = eV Unit cell consists of 4 Si and 8 Mg atoms k-point meshes resolution: 2  0.01 Å -1 – 2  0.02 Å -1 ~ 200 Si Mg Random initial distributions

VASP code, Kresse, G. and Furhmüller, J. (2007). Institut für Materialphysik. Universität Wien, Austria Conjugate gradient type of ionic relaxation Generalized Gradient Approximation of Perdew Burke Enzerof form 1 for the exchange and correlation functional 1 J.P. Perdew, K. Burke, M. Ernzerhof (1996). Phys. Rev. Lett. 77: projector-augmented wave pseudopotentials (PAW) Kresse, G. and Joubert, D. (1999). Phys. Rev. B 59: Details of total energy calculations: Computational details: E cut = eV Unit cell consists of 4 Si and 8 Mg atoms k-point meshes resolution: 2  0.01 Å -1 – 2  0.02 Å -1 ~ 200 Si Mg Random initial distributions

VASP code, Kresse, G. and Furhmüller, J. (2007). Institut für Materialphysik. Universität Wien, Austria Conjugate gradient type of ionic relaxation Generalized Gradient Approximation of Perdew Burke Enzerof form 1 for the exchange and correlation functional 1 J.P. Perdew, K. Burke, M. Ernzerhof (1996). Phys. Rev. Lett. 77: projector-augmented wave pseudopotentials (PAW) Kresse, G. and Joubert, D. (1999). Phys. Rev. B 59: Details of total energy calculations: Computational details: E cut = eV Unit cell consists of 4 Si and 8 Mg atoms k-point meshes resolution: 2  0.01 Å -1 – 2  0.02 Å -1 ~ 200 Si Mg Random initial distributions

VASP code, Kresse, G. and Furhmüller, J. (2007). Institut für Materialphysik. Universität Wien, Austria Conjugate gradient type of ionic relaxation Generalized Gradient Approximation of Perdew Burke Enzerof form 1 for the exchange and correlation functional 1 J.P. Perdew, K. Burke, M. Ernzerhof (1996). Phys. Rev. Lett. 77: projector-augmented wave pseudopotentials (PAW) Kresse, G. and Joubert, D. (1999). Phys. Rev. B 59: Details of total energy calculations: Computational details: E cut = eV Unit cell consists of 4 Si and 8 Mg atoms k-point meshes resolution: 2  0.01 Å -1 – 2  0.02 Å -1 ~ 200 Si Mg Random initial distributions

Mg 2 Si crystal at ambient pressure conditions

Mg 2 Si crystal at P = 5 GPa

Mg 2 Si crystal at P = 10 GPa

Mg 2 Si crystal at P = 15 GPa

Mg 2 Si crystal at P = 20 GPa

Mg 2 Si crystal at P = 25 GPa

Theory Experiment 225, Fm3m62, Pnma 194, P6 3 /mmc 225, Fm3m 62, Pnma 63, Cmcm 194, P6 3 /mmc P=7.5 GPa P=21.3 GPa

Theory Experiment 225, Fm3m62, Pnma 194, P6 3 /mmc 225, Fm3m 62, Pnma 63, Cmcm 194, P6 3 /mmc P=7.5 GPa P=21.3 GPa ? ? ?

Enthalpies of various structures Mg 2 Si as a function of pressure

5.6 GPa 22.3 GPa

Enthalpies of various structures Mg 2 Si as a function of pressure 5.6 GPa 22.3 GPa 19.6 GPa24.1 GPA J.-H. Hao, Z.-G. Guo, Q.-H. Jin, Solid State Commun. 150, 2299 (2010). [Yu Ben-Hai and Chen Dong, Chin. Phys. B 20, (2011). 6.1 GPa Wien2k F. Kalarasse, B. Bennecer, J. Phys. Chem. Solids 69, 1775 (2008). 8.4 GPa Сaster F. Yu, J.X. Sun, W. Yang, R.G. Tian, G.F. Ji, Solid State Commun. 150, 620 (2010) 12.8 GPa Сaster J.-H. Hao, Z.-G. Guo, Q.-H. Jin, Solid State Commun. 150, 2299 (2010).

Enthalpies of various structures Mg 2 Si as a function of pressure 5.6 GPa 22.3 GPa 19.6 GPa24.1 GPA J.-H. Hao, Z.-G. Guo, Q.-H. Jin, Solid State Commun. 150, 2299 (2010). [Yu Ben-Hai and Chen Dong, Chin. Phys. B 20, (2011). 6.1 GPa Wien2k F. Kalarasse, B. Bennecer, J. Phys. Chem. Solids 69, 1775 (2008). 8.4 GPa Сaster F. Yu, J.X. Sun, W. Yang, R.G. Tian, G.F. Ji, Solid State Commun. 150, 620 (2010) 12.8 GPa Сaster J.-H. Hao, Z.-G. Guo, Q.-H. Jin, Solid State Commun. 150, 2299 (2010). P=7.5 GPa P=21.3 GPa

Experiment Theory 62, Pnma 63, Cmcm 194, P6 3 /mmc ? 225, Fm3m62, Pnma 194, P6 3 /mmc

Theory 62, Pnma 63, Cmcm 194, P6 3 /mmc

Theory 62, Pnma 63, Cmcm 194, P6 3 /mmc Side view

Theory 62, Pnma 63, Cmcm 194, P6 3 /mmc Side view Top view

Theory 62, Pnma 63, Cmcm 194, P6 3 /mmc Side view Top view

Theory Top view 63, Cmcm 194, P6 3 /mmc

Theory Top view 63, Cmcm 194, P6 3 /mmc

Theory Top view 63, Cmcm 194, P6 3 /mmc

Theory Mg1(1/3, 2/3, 1/4) Mg2 (0, 0, 0) Si (1/3, 2/3, 3/4) 63, Cmcm 194, P6 3 /mmc

Energy differences between and Pressure, GPa  SI, Å  Mg, Å  E, eV , P6 3 /mmc 63, Cmcm

Polymorphism of Mg 2 Sn at high temperatures and pressures T. I. Dyuzheva, S. S. Kabalkina, and L.F. Vereshchanig, Kristallografiya, 17, №4, р pseudohexagonal network of Ni atoms in the Ni 2 Si structure

Conclusion 1.DFT evolutionary search for global minima of Mg 2 Si silicide reproduces the experimental structures at pressure range 0–25 GPa 2.The P63/mmc structure is not the global minimum one. 3.A new possible high-pressure structure Cmcm was predicted, that is a little more stable than that.

Enthalpies of various structures Mg 2 Si as a function of pressure

Symmetry Identification EA Sym.group: Direct Si Mg 1 2 Direct Sym.group: 99

Lattice parameters of Fm3m, Pnma and P6 3 /mmc equilibrium structures Solid State Commun. 150, 2299 (2010)] 6.35 Å

Lattice parameters of Fm3m, Pnma and P6 3 /mmc equilibrium structures Solid State Commun. 150, 2299 (2010)] 6.35 Å 6.36

Lattice parameters of Fm3m, Pnma and P6 3 /mmc equilibrium structures Solid State Commun. 150, 2299 (2010)] 6.35 Å

Lattice parameters of Fm3m, Pnma and P6 3 /mmc equilibrium structures Solid State Commun. 150, 2299 (2010)] 6.35 Å

Lattice parameters of Fm3m, Pnma and P6 3 /mmc equilibrium structures Solid State Commun. 150, 2299 (2010)] 6.35 Å

Lattice parameters of Fm3m, Pnma and P6 3 /mmc equilibrium structures Solid State Commun. 150, 2299 (2010)] 6.35 Å 9 %-12 % 14 %

Enthalpies of various structures Mg 2 Si as a function of pressure 1