Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session J22: Emerging Trends in MD Simulations and Machine Learning IV
3:00 PM–6:00 PM,
Tuesday, March 16, 2021
Sponsoring Units: DCOMP GDS DSOFT DPOLY
Chair: Aravind Krishnamoorthy, Univ of Southern California
Abstract: J22.00002 : Fast Bayesian Force Fields from Active Learning: Application to 2D Material and Substrates*
3:36 PM–3:48 PM
Using this approach, we train force fields and perform large scale molecular dynamics simulations of stanene monolayer and substrate materials such as SiC. The monolayer dynamics reveals an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature.
The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials
*Y.X. is supported by DOE under Award No. DE-SC0020128. L.S. is supported by IMASC, funded by DOE under Award No. DE-SC0012573. J.V. is supported by Robert Bosch LLC and NSF under Award No. 2003725.
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