Review: Pair distribution functions from neutron total scattering for the study of local structure in disordered materials

Contemporary advancements in low-cost automation and computation, reduced barrier to entry in developing artificial intelligence/machine learning (AI/ML), and increased ability to represent complex materials in digital form have led to a number of accelerated materials discovery platforms. However, many of these approaches operate with completely rigid vertical integration in an isolated feedback loop using limited modalities. In order to make a substantial impact on discovering new energy materials, AI-driven experiments must operate collaboratively with each other and researchers and over multiple measurement modalities. Herein, we describe the potential for an “internet of things” approach to self-driving enterprise beamlines that merges core information technologies, robotics, and multi-modal AI. The approach will enable full utility of light sources, collaborate effectively with other remote materials acceleration platforms, and help stride toward the world’s energy future. In order to make a substantial impact on discovering new energy materials, AI-driven experiments must operate collaboratively with each other and researchers and over multiple measurement modalities. Maffettone et al. propose an “internet of things”-style beamline as a service that will provide a scalable platform for increasing scientific throughput at light sources 100-fold. 

Delivering real-time multi-modal materials analysis with enterprise beamlines

The Spallation Neutron Source at Oak Ridge National Laboratory is planning two major upgrades to the facility. The Proton Power Upgrade project, currently underway, will double the machine power from 1.4 to 2.8 MW by adding seven additional cryomodules and associated equipment. The Second Target Station project, currently in conceptual design, will construct a new target station effectively doubling the potential scientific output of the facility. This paper discusses the control system upgrades required to integrate these projects into the existing EPICS-based control systems used for the machine and neutron instrument beamlines. While much of the control system can be replicated from existing solutions, some systems require new hardware and software. Operating two target stations simultaneously will require a new run permit system to safely manage beam delivery. SPALLATION NEUTRON SOURCE The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) is the world’s most intense source of pulsed neutrons for research. The SNS consists of a 1 GeV superconducting hadron linac operating at 60 Hz, producing a 1.4 MW proton beam on target. An accumulator ring compresses the ~1 ms macropulse from the linac into a ~700 ns pulse. The pulse is extracted from the ring in a single turn and directed towards a liquid mercury target. Neutrons are spalled from the mercury nuclei, moderated to thermal or cold kinetic energies, and transported to experiment endstations where they are used for a wide-range of science research. Completed in 2006, the original SNS construction project was managed as a collaboration of six national laboratories with each of the major subsystems the responsibility of a partner laboratory. The control systems for the SNS project were managed as the “Integrated Control System” (ICS) at the same organizational level and reporting level as the primary facility components [1]. Experimental Physics and Industrial Control System (EPICS) [2] provided a common integration layer for subsystem controls delivered by partner laboratories. In addition to the use of EPICS for accelerator ∗ This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan) † hartmansm@ornl.gov ‡ whiteks@ornl.gov controls, EPICS was also used successfully for integration of industrial and process controls including utilities for the target systems, building automation systems for technical buildings, and process control for the cryogenics systems. EPICS, however, was not used initially for the neutron scattering beam lines and instrument data acquisition. A later multi-year upgrade migrated these systems to EPICS [3] with completion in early 2019. SNS UPGRADE PROJECTS Two projects are currently underway to substantively upgrade the SNS and expand the capabilities of the facility. The Proton Power Upgrade (PPU) Project will increase beam power. The subsequent Second Target Station (STS) Project will utilize this increased power to support a second experiment hall, effectively doubling the capacity for neutron scattering beam lines. The existing First Target Station (FTS) will remain optimized for thermal neutrons offering spatial resolution on the atomic scale delivered in short pulses optimized for fast dynamics studies of materials. The STS will be optimized as a facility to probe structure and dynamics of materials over extended length, time, and energy scales using longer wavelength cold neutrons pulsed at a lower repetition rate. PROTON POWER UPGRADE The Proton Power Upgrade (PPU) will double the SNS beam capability from 1.4 MW to 2.8 MW. This will be achieved through a 30 % increase in beam energy and a 50 % increase in beam current. 2 MW of power will be delivered to the FTS. The project includes installation of 7 additional superconducting cryomodules to the existing linac with supporting radio frequency (RF) systems, modifications to the ring injection region and extraction kickers for the higher beam energy, and improvements to the target systems for the higher beam power. Accelerator and target controls upgrades are largely extensions of existing technologies. The control system will build on and leverage the existing EPICS-based control system.

Control System Plans for SNS Upgrade Projects

CENTAUR is a multifunctional general purpose small-angle and wide-angle neutron scattering instrument with diffraction and spectroscopic capability in the future Second Target Station at the Spallation Neutron Source of the Oak Ridge National Laboratory. To fill a gap in neutron polarization capability, the instrument will be designed to provide polarization analysis. Here we present the conceptual polarization setup at CENTAUR, as well as the Spin Echo Modulated Small-Angle Neutron Scattering setup which will further expand the length scale covered by the instrument.

/pdf/conceptual-polarization-setup-at-centaur-the-sans-wans-2rad31h4.pdf

Conceptual Polarization Setup at CENTAUR, the SANS/WANS Instrument at the Second Target Station of SNS

Present Status and Future Prospects of the Thermal-neutron Triple-axis Spectrometer 4G-GPTAS

The importance of usability and easy-to-use user interfaces (UI) have been recognized across many domains. However, the user-friendliness of scientific experiment control systems often lags behind industry standards in the flourishing user experience (UX) field. Scientific control systems can certainly benefit from these new UX research methods and approaches. Recent instrument control system upgrade projects at the SNS and HFIR facilities at Oak Ridge National Laboratory demonstrate the effectiveness of UX focused development work, and further reveal the need for more utilization of such techniques coming from the UX field. The ongoing control system upgrades are targeting the key facility-level priority of higher scientific productivity, and UX is one of the important tools to help us achieve this priority. We will highlight research methods and practices, introduce our findings and deliverables, and share challenges and lessons learned in applying UX methods to scientific control systems.

UX Focused Development Work During Recent ORNL EPICS-Based Instrument Control System Upgrade Projects

In an effort to upgrade and provide a unified and improved instrument control and data acquisition system for the Oak Ridge National Laboratory (ORNL) small-angle neutron scattering (SANS) instrument suite—biological small-angle neutron scattering instrument (Bio-SANS), the extended q-range small-angle neutron scattering diffractometer (EQ-SANS), the general-purpose small-angle neutron scattering diffractometer (GP-SANS)—beamline scientists and developers teamed up and worked closely together to design and develop a new system. We began with an in-depth analysis of user needs and requirements, covering all perspectives of control and data acquisition based on previous usage data and user feedback. Our design and implementation were guided by the principles from the latest user experience and design research and based on effective practices from our previous projects. In this article, we share details of our design process as well as prominent features of the new instrument control and data acquisition system. The new system provides a sophisticated Q-Range Planner to help scientists and users plan and execute instrument configurations easily and efficiently. The system also provides different user operation interfaces, such as wizard-type tool Panel Scan, a Scripting Tool based on Python Language, and Table Scan, all of which are tailored to different user needs. The new system further captures all the metadata to enable post-experiment data reduction and possibly automatic reduction and provides users with enhanced live displays and additional feedback at the run time. We hope our results will serve as a good example for developing a user-friendly instrument control and data acquisition system at large user facilities.

A Unified User-Friendly Instrument Control and Data Acquisition System for the ORNL SANS Instrument Suite

This article reviews some current trends that can be observed in the development of neutron scattering instrument technologies. While the number of neutron scattering facilities worldwide and the number of beam days they offer are largely stable, their scientific impact is increasing through improving instrumental capabilities, new and more versatile instruments, and more efficient data collection protocols. Neutron beams are becoming smaller but more intense, and instruments are being designed to utilize more ‘useful’ neutrons in unit time. This article picks and discusses a few recent developments in the areas of integrated source and instrument design, use of computational tools, new detectors, and experiment automation.

/pdf/modern-trends-in-neutron-scattering-instrument-technologies-18ol2sef.pdf

Modern Trends in Neutron Scattering Instrument Technologies

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UX Focused Development Work During Recent ORNL EPICS-Based Instrument Control System Upgrade Projects

A Unified User-Friendly Instrument Control and Data Acquisition System for the ORNL SANS Instrument Suite

Modern Trends in Neutron Scattering Instrument Technologies