Integrating exploratory data analytics into ReaxFF parameterization
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Research Letter
Integrating exploratory data analytics into ReaxFF parameterization Efraín Hernández-Rivera, U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WMM, APG, MD 21005, USA Souma Chowdhury, Department of Mechanical and Aerospace Engineering, University at Buffalo, 246 Bell Hall, University at Buffalo, Buffalo, NY 14260, USA Shawn P. Coleman, U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WMM, APG, MD 21005, USA Payam Ghassemi, Department of Mechanical and Aerospace Engineering, University at Buffalo, 246 Bell Hall, University at Buffalo, Buffalo, NY 14260, USA Mark A. Tschopp, U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WMM, APG, MD 21005, USA Address all correspondence to Efraín Hernández-Rivera at [email protected] and Mark A. Tschopp at mark.a.tschopp.civ@ mail.mil (Received 30 April 2018; accepted 26 July 2018)
Abstract We present a systematic approach to refine hyperdimensional interatomic potentials, which is showcased on the ReaxFF formulation. The objective of this research is to utilize the relationship between interatomic potential input variables and objective responses (e.g., cohesive energy) to identify and explore suitable parameterizations for the boron carbide (B–C) system. Through statistical data analytics, ReaxFF’s parametric complexity was overcome via dimensional reduction (55 parameters) while retaining enough degrees of freedom to capture most of the variability in responses. Two potentials were identified which improved on an existing parameterization for the objective set if interest, showcasing the framework’s capabilities.
Introduction The ability to computationally design high performing materials while managing tradeoffs in weight, cost, and deleterious properties is an ongoing challenge that impacts a wide range of industries (e.g., automotive,[1,2] aerospace,[3] and defense[4,5]). For example, developing lower density materials with similar or superior mechanical properties compared with conventional materials can be advantageous by decreasing the overall weight requirement of the system. Conversely, developing materials with comparable weights but higher mechanical strengths to conventional materials can decrease the amount of material necessary, leading to an overall lower system weight. For instance, Mg and Al alloys are often used to design lightweight systems, providing comparable performance to heavier (conventional) high-strength materials.[1,6] This materials design potential is true for superhard ceramic materials, which have a number of defense-related applications including unmounted soldier protection. One class of armor materials for soldier protection are boron-based ceramics, e.g., boron carbide (B–C) and boron oxide (B–O) systems. These are both lighter, harder, and ballistically outperform previous silicon carbide systems.[7,8] Other important applications of boron-based ceramics include neutron absorption and shielding,[9] which are of unique imp
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