Stability and distortion of fcc LaH10 with path-integral molecular dynamics

Ly, Kevin K.; Ceperley, David M.

doi:10.1103/physrevb.106.054106

Title: Stability and distortion of fcc LaH 10 with path-integral molecular dynamics

Journal Article · Wed Aug 17 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.106.054106· OSTI ID:1882214

^[1];

^[1]

Univ. of Illinois at Urbana-Champaign, IL (United States)

The synthesis of the high-temperature superconductor LaH₁₀ requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion, which still supports superconductivity, but with a lower critical temperature. Previous calculations have shown that quantum and anharmonic effects are necessary to stabilize the cubic structure, but have not resolved the low pressure distortion. Using large scale path-integral molecular dynamics enabled by a machine learned potential, we show that a rhombohedral distortion appears at sufficiently low pressures. Here, we also highlight the importance of quantum zero-point motion in stabilizing the cubic structure.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0020177

OSTI ID:: 1882214

Journal Information:: Physical Review. B, Vol. 106, Issue 5; Related Information: https://github.com/kkly1995/data-for-fcc-lah; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (48)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/PhysRevLett.21.1748	journal	December 1968
P y SCF: the Python-based simulations of chemistry framework : The PySCF program Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340	journal	September 2017
Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport Fan, Zheyong; Zeng, Zezhu; Zhang, Cunzhi Physical Review B, Vol. 104, Issue 10 https://doi.org/10.1103/PhysRevB.104.104309	journal	September 2021
A perspective on conventional high-temperature superconductors at high pressure: Methods and materials Flores-Livas, José A.; Boeri, Lilia; Sanna, Antonio Physics Reports, Vol. 856 https://doi.org/10.1016/j.physrep.2020.02.003	journal	April 2020
Dynamics and superconductivity in compressed lanthanum superhydride Liu, Hanyu; Naumov, Ivan I.; Geballe, Zachary M. Physical Review B, Vol. 98, Issue 10 https://doi.org/10.1103/PhysRevB.98.100102	journal	September 2018
Probing anharmonic phonons by quantum correlators: A path integral approach Morresi, T.; Paulatto, L.; Vuilleumier, R. The Journal of Chemical Physics, Vol. 154, Issue 22 https://doi.org/10.1063/5.0050450	journal	June 2021
A Boosted Critical Temperature of 166 K in Superconducting D ₃ S Synthesized from Elemental Sulfur and Hydrogen Minkov, Vasily S.; Prakapenka, Vitali B.; Greenberg, Eran Angewandte Chemie International Edition, Vol. 59, Issue 43 https://doi.org/10.1002/anie.202007091	journal	August 2020
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
i-PI 2.0: A universal force engine for advanced molecular simulations Kapil, Venkat; Rossi, Mariana; Marsalek, Ondrej Computer Physics Communications, Vol. 236 https://doi.org/10.1016/j.cpc.2018.09.020	journal	March 2019
Ground-State Structures of Atomic Metallic Hydrogen McMahon, Jeffrey M.; Ceperley, David M. Physical Review Letters, Vol. 106, Issue 16 https://doi.org/10.1103/PhysRevLett.106.165302	journal	April 2011
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Synthesis and Stability of Lanthanum Superhydrides Geballe, Zachary M.; Liu, Hanyu; Mishra, Ajay K. Angewandte Chemie International Edition, Vol. 57, Issue 3 https://doi.org/10.1002/anie.201709970	journal	December 2017
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? Ashcroft, N. W. Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.187002	journal	May 2004
Design Principles for High-Temperature Superconductors with a Hydrogen-Based Alloy Backbone at Moderate Pressure Zhang, Zihan; Cui, Tian; Hutcheon, Michael J. Physical Review Letters, Vol. 128, Issue 4 https://doi.org/10.1103/PhysRevLett.128.047001	journal	January 2022
Libcint: An efficient general integral library for Gaussian basis functions Sun, Qiming Journal of Computational Chemistry, Vol. 36, Issue 22 https://doi.org/10.1002/jcc.23981	journal	June 2015
Pseudopotentials periodic table: From H to Pu Dal Corso, Andrea Computational Materials Science, Vol. 95 https://doi.org/10.1016/j.commatsci.2014.07.043	journal	December 2014
Prediction of a Supersolid Phase in High-Pressure Deuterium Myung, Chang Woo; Hirshberg, Barak; Parrinello, Michele Physical Review Letters, Vol. 128, Issue 4 https://doi.org/10.1103/PhysRevLett.128.045301	journal	January 2022
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M. Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/PhysRevB.89.184106	journal	May 2014
Molecular dynamics simulation of metallic Al–Ce liquids using a neural network machine learning interatomic potential Tang, L.; Ho, K. M.; Wang, C. Z. The Journal of Chemical Physics, Vol. 155, Issue 19 https://doi.org/10.1063/5.0066061	journal	November 2021
Perspective on integrating machine learning into computational chemistry and materials science Westermayr, Julia; Gastegger, Michael; Schütt, Kristof T. The Journal of Chemical Physics, Vol. 154, Issue 23 https://doi.org/10.1063/5.0047760	journal	June 2021
Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity Peng, Feng; Sun, Ying; Pickard, Chris J. Physical Review Letters, Vol. 119, Issue 10 https://doi.org/10.1103/PhysRevLett.119.107001	journal	September 2017
Physics-Inspired Structural Representations for Molecules and Materials Musil, Felix; Grisafi, Andrea; Bartók, Albert P. Chemical Reviews, Vol. 121, Issue 16 https://doi.org/10.1021/acs.chemrev.1c00021	journal	July 2021
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Structural phase transitions in SrTiO3 from deep potential molecular dynamics He, Ri; Wu, Hongyu; Zhang, Linfeng Physical Review B, Vol. 105, Issue 6 https://doi.org/10.1103/PhysRevB.105.064104	journal	February 2022
Optimal alloying in hydrides: Reaching room-temperature superconductivity in LaH10 Wang, Tianchun; Flores-Livas, José A.; Nomoto, Takuya Physical Review B, Vol. 105, Issue 17 https://doi.org/10.1103/PhysRevB.105.174516	journal	May 2022
Quantum and temperature effects on the crystal structure of superhydride LaH10 : A path integral molecular dynamics study Watanabe, Yuta; Nomoto, Takuya; Arita, Ryotaro Physical Review B, Vol. 105, Issue 17 https://doi.org/10.1103/PhysRevB.105.174111	journal	May 2022
Phase Diagram of a Deep Potential Water Model Zhang, Linfeng; Wang, Han; Car, Roberto Physical Review Letters, Vol. 126, Issue 23 https://doi.org/10.1103/PhysRevLett.126.236001	journal	June 2021
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007
Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald Proceedings of the National Academy of Sciences, Vol. 114, Issue 27 https://doi.org/10.1073/pnas.1704505114	journal	June 2017
Superconductivity at 250 K in lanthanum hydride under high pressures Drozdov, A. P.; Kong, P. P.; Minkov, V. S. Nature, Vol. 569, Issue 7757 https://doi.org/10.1038/s41586-019-1201-8	journal	May 2019
Constructing high-dimensional neural network potentials: A tutorial review Behler, Jörg International Journal of Quantum Chemistry, Vol. 115, Issue 16 https://doi.org/10.1002/qua.24890	journal	March 2015
Efficient stochastic thermostatting of path integral molecular dynamics Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E. The Journal of Chemical Physics, Vol. 133, Issue 12 https://doi.org/10.1063/1.3489925	journal	September 2010
Molecular dynamics algorithms for path integrals at constant pressure Martyna, Glenn J.; Hughes, Adam; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 110, Issue 7 https://doi.org/10.1063/1.478193	journal	February 1999
Mapping Materials and Molecules Cheng, Bingqing; Griffiths, Ryan-Rhys; Wengert, Simon Accounts of Chemical Research, Vol. 53, Issue 9 https://doi.org/10.1021/acs.accounts.0c00403	journal	August 2020
Liquid-Liquid Critical Point in Phosphorus Yang, Manyi; Karmakar, Tarak; Parrinello, Michele Physical Review Letters, Vol. 127, Issue 8 https://doi.org/10.1103/PhysRevLett.127.080603	journal	August 2021
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K. Physical Review Letters, Vol. 122, Issue 2 https://doi.org/10.1103/PhysRevLett.122.027001	journal	January 2019
Superconductivity and equation of state of lanthanum at megabar pressures Chen, Wuhao; Semenok, Dmitrii V.; Troyan, Ivan A. Physical Review B, Vol. 102, Issue 13 https://doi.org/10.1103/PhysRevB.102.134510	journal	October 2020
High-temperature superconductivity on the verge of a structural instability in lanthanum superhydride Sun, Dan; Minkov, Vasily S.; Mozaffari, Shirin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26706-w	journal	November 2021
Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride Errea, Ion; Belli, Francesco; Monacelli, Lorenzo Nature, Vol. 578, Issue 7793 https://doi.org/10.1038/s41586-020-1955-z	journal	February 2020
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics Zhang, Linfeng; Han, Jiequn; Wang, Han Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.143001	journal	April 2018
Active learning of uniformly accurate interatomic potentials for materials simulation Zhang, Linfeng; Lin, De-Ye; Wang, Han Physical Review Materials, Vol. 3, Issue 2 https://doi.org/10.1103/PhysRevMaterials.3.023804	journal	February 2019
Improving the accuracy of the neuroevolution machine learning potential for multi-component systems Fan, Zheyong Journal of Physics: Condensed Matter, Vol. 34, Issue 12 https://doi.org/10.1088/1361-648X/ac462b	journal	January 2022
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Recent developments in the P y SCF program package Sun, Qiming; Zhang, Xing; Banerjee, Samragni The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0006074	journal	July 2020
Performance and Cost Assessment of Machine Learning Interatomic Potentials Zuo, Yunxing; Chen, Chi; Li, Xiangguo The Journal of Physical Chemistry A, Vol. 124, Issue 4 https://doi.org/10.1021/acs.jpca.9b08723	journal	October 2019

Similar Records

Local lattice distortions and electronic orders in strongly correlated systems by resonant total x-ray scattering: A case study of APt2X2 intermetallics (A=U, Ce, or La and X=Si or Ge)

Journal Article · Thu Dec 14 00:00:00 EST 2023 · Physical Review. B · OSTI ID:1882214

Petkov, Valeri; Baumbach, R.; Jakhar, Mukesh; +5 more

Uniform structural phase transition in V2O3 without short-range distortions of the local structure

Journal Article · Tue Nov 23 00:00:00 EST 2021 · Physical Review. B · OSTI ID:1882214

Fletcher, Ethan R. A.; Higashi, Kentaro; Kalcheim, Yoav; +2 more

Insulating band gaps both below and above the Néel temperature in d-electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event

Journal Article · Fri Jul 21 00:00:00 EDT 2023 · Physical Review Materials · OSTI ID:1882214

Malyi, Oleksandr I.; Zhao, Xin -Gang; Zunger, Alex

Related Subjects

08 HYDROGEN
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
lattice dynamics
superhydrides
density functional theory
anharmonic lattice dynamics
first-principles calculations
high-pressure studies
structural phase transition
hydrides

Title: Stability and distortion of fcc LaH 10 with path-integral molecular dynamics

Citation Formats

References (48)

Similar Records

Related Subjects