Crystal structure searching by free energy surface trekking: application to carbon at 1 TPa

We have developed an ab-initio crystal structure searching method, free energy surface trekking (FEST). This method consists of an ascent-run and a descent-run. First, the system is forced to climb up a free energy surface following by the inversion of the restoring forces acting on the simulation cell (ascent-run). Then, the system climbs down the surface toward neighboring local minima according to the release from the constraint of the inversion immediately after the system crosses the ridges of the surface (descent-run). We have applied the FEST simulations to carbon at terapascal pressures and obtained a BC8-like structure with a tetragonal I41 in addition to the earlier-predicted BC8, R8, and simple cubic structures. This structure is mechanically stable in the pressure range of at least 0.5-3.5 TPa, and has a potential to survive as a metastable structure in carbon at terapascal pressures.

[1]  Qiang Zhu,et al.  Evolutionary metadynamics: a novel method to predict crystal structures , 2012, 1204.3650.

[2]  Chris J Pickard,et al.  Ab initio random structure searching , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

[3]  Jian Lv,et al.  Crystal structure prediction via particle-swarm optimization , 2010, 1008.3601.

[4]  Stefano de Gironcoli,et al.  QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

[5]  D. Klug,et al.  Structural transformations in carbon under extreme pressure: beyond diamond. , 2009, The Journal of chemical physics.

[6]  A. Oganov,et al.  Crystal structure prediction using ab initio evolutionary techniques: principles and applications. , 2006, The Journal of chemical physics.

[7]  R. Needs,et al.  High-pressure phases of silane. , 2006, Physical review letters.

[8]  S. Goedecker.  Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. , 2004, The Journal of chemical physics.

[9]  Scott M. Woodley,et al.  Prediction of crystal structures using evolutionary algorithms and related techniques , 2004 .

[10]  Zurich,et al.  Predicting crystal structures: the Parrinello-Rahman method revisited. , 2002, Physical review letters.

[11]  A. Laio,et al.  Escaping free-energy minima , 2002, Proceedings of the National Academy of Sciences of the United States of America.

[12]  F. Izumi,et al.  A Rietveld-Analysis Programm RIETAN-98 and its Applications to Zeolites , 2000 .

[13]  J. Doye,et al.  Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms , 1997, cond-mat/9803344.

[14]  Steven G. Louie,et al.  Ab initio study of silicon in the R8 phase , 1997 .

[15]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[16]  Tosatti,et al.  SC4: A metallic phase of carbon at terapascal pressures. , 1996, Physical review. B, Condensed matter.

[17]  Clark,et al.  Theoretical stability limit of diamond at ultrahigh pressure. , 1995, Physical review. B, Condensed matter.

[18]  D. M. Deaven,et al.  Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.

[19]  Rabe,et al.  Erratum: Optimized pseudopotentials , 1991, Physical review. B, Condensed matter.

[20]  J. Pannetier,et al.  Prediction of crystal structures from crystal chemistry rules by simulated annealing , 1990, Nature.

[21]  Louie,et al.  High-pressure structural and electronic properties of carbon. , 1987, Physical review. B, Condensed matter.

[22]  Biswas,et al.  Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculations. , 1987, Physical review. B, Condensed matter.

[23]  M. Yin.  Si-III (BC-8) crystal phase of Si and C: Structural properties, phase stabilities, and phase transitions , 1984 .

[24]  M. Yin,et al.  Will diamond transform under megabar pressures , 1983 .

[25]  J. Gale,et al.  The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation , 1999 .

[26]  Timothy S Bush,et al.  Evolutionary programming techniques for predicting inorganic crystal structures , 1995 .