SOW_X-Ray_Diffractometer_-_FINAL.pdf

STATEMENT OF WORK

TITLE: Procurement of X-ray Diffractometer

I. BACKGROUND INFORMATION

The National Institute of Standards and Technology (NIST), Material Measurement Laboratory, Materials Science and Engineering Division (MSED-642) and Materials Measurement Science Division (MSSD-643) are jointly purchasing a multipurpose X-ray diffraction instrument to support numerous research projects, including additive manufactured metal alloys, nanowires, 2D semiconductor materials, thin film research on combinatorial thermochromic oxides, materials for thermoelectrics and advanced electronics.

The NIST Materials Genome Project researchers must have the ability to script control the X-ray diffraction instrument automation software. They actively develop and implement novel artificial intelligence (AI) algorithms. The AI controls the instrument by running executable scripts from a command prompt that drive the instrument via the provider's graphical user interface (GUI) environment. Doing so in an effective and timely manner requires them to have the ability to encode and run their own AI programs outside of the GUI environment provided by the manufacturer and then push their required measurements to the instrument in a completely automated fashion.

II. SCOPE OF WORK

The contractor shall deliver one (1) X-ray Diffractometer system and provide installation, training and a warranty in accordance with the requirements herein.

III. SPECIFICATIONS

1) Command line control of software:

a. The instrument automation software must run executable scripts that can be initiated from a command prompt that controls the instrument via the provider's graphical user interface (GUI) environment.

i. The script files shall be in a readable and editable text format and must be savable in an open-source regularly formatted (e.g comma-separated values (CSV) or tab delimited) file. The files must be editable by standard word/data processing programs (e.g. Python or Notepad).

b. The commands shall be on a per sample basis for control of data acquisition.

i. Specify individual file names and paths, sample name

ii. Diffraction types - scan, step, single frame

iii. Specify diffraction geometry/scan type

iv. Diffraction geometry inputs – 2theta angle, omega angle, phi angle, chi angle

v. Specify acquisition parameters - frame width, scan time, frame number, sample number

vi. Sample positioning - X-position, Y-position, Z-position

c. The commands shall be on a per sample basis for data processing and final integration.

i. Automated image correction to include flattening and noise reduction

ii. Integration must be scriptable and shall perform all the following actions through the script:

a) Automated image loading via filename and path call

b) Ability to perform multiple integration types (chi and omega)

c) Ability to specify integration ranges and integration step size

d) Ability to specify a filename, path, and format

iii. Integrated patterns must be savable in an open regularly formatted (e.g comma-separated values (CSV) or tab delimited) file that is readable and editable by standard word/data processing programs (e.g. Python or Notepad)

d. System shall be operable remotely via internet/intranet connection using the system desktop computer provided in line item 8.

2) X-ray Source:

a. X-ray source shall produce a spot beam with a brilliance at least twice that of a conventional sealed x-ray tube.

a. Brilliance is defined as using the following:

i. Number of photons produced per second

ii. The angular divergence of the photons

iii. The cross-sectional area of the beam

iv. The photons falling within a bandwidth (BW) of 0.1% of the central wavelength or frequency

b. The x-ray source target shall be copper.

c. If tube is not air cooled, vendor must provide water chiller system, see item 11.

3) X-ray Optics shall have the following specifications:

a. Parallel mirror optics that condition beam in both axial directions (90° apart)

b. X-ray beam spot size must be submillimeter on the sample by using collimators and slit sets.

c. Computer controlled divergent slit and anti-scatter slit assemblies (incident and receiving) operable in both fixed slit or variable mode.

d. Attenuate unwanted radiation and fluorescent background.

4) Geometries must include:

a) Goniometer in vertical configuration

b) Must be able to move detector to vary the sample to detector distance

c) Goniometer 2-theta angle range with accessories: minimum -2° to maximum 160°

d) Optical encoding system for goniometer positioning and accuracy

i. Minimum step size 0.0001°

ii. Step size reproducibility +/- 0.0001°

e) Software control/interface of components to prevent hardware collisions.

f) Five axis Eulerian Cradle

i. The system shall have an Eulerian cradle with chi χ and phi φ rotations, and x, y and z translations; the ranges of motion must be as follows:

ii. X: minimum range of +/- 40 mm

iii. Y: minimum range of +/- 40 mm

iv. Z: minimum total range of travel 2 mm

v. Chi χ: -5° to 95°

vi. Phi φ: unlimited 360° rotation

g) Computer controlled digital video camera with adjustable magnification for accurate sample positioning and system alignment.

i. Digital video camera system alignment must be able to make the video camera image coincident with incident x-ray beam position on the sample.

ii. The camera is removable for high 2-theta angles if needed.

5) Detector

a) Multi-dimension detector with 0-D (point), 1-D (line), 2-D (area) that can operate with Copper radiation with direct detection and single-photon counting sensitivity.

6) The instrument must be configured with the following user-interchangeable sample stages and stage exchange must be able to be performed by laboratory staff at NIST:

a. Single specimen stage.

b. Flat positioning stage with x, y, and z translations.

c. Vacuum chuck minimum 5-inch diameter that can rotate.

d. Capillary spinner mount for x, y, z stage.

e. Manual control to control stage position for selection and alignment of the specimen sampling region.

f. Unrestricted access into instrument enclosure to facilitate exchange of x-ray tubes, sample stages and instrument optics.

g. The enclosure must have large tempered leaded glass windows to allow high visibility of the sample and any add-on components.

7) All system optics, x-ray sources, detectors, and sample stages must be exchangeable and “alignment-free” with reconfiguration achievable by laboratory staff at NIST.

Instrument alignment must be equal or better than ± 0.01° and the relative intensities accurate within ± 10% over the 2-theta angular range from 20° to 150° based on the NIST standard reference material SRM 1976a (or its successor).

8) Computer System for instrument control, data acquisition, processing and analysis.

Computer system shall have the following features:

a. Windows-based computer with high speed processor

b. 1 TB hard drive or larger

c. Dual 24" LCD monitors or larger

d. Keyboard (wired) with keypad

e. Mouse (wired)

f. 32 GB RAM or larger

g. 2 ethernet ports minimum

h. 4 USB 3.0 ports minimum

9) Sample heating stage shall have the following features:

a. Spherical x-ray window for in-situ measurements

b. Temperature range from 25° C to 1100° C

c. Atmospheres of air, inert gas and vacuum (10-1 mbar)

d. Control unit

10) Data Display, Processing and Analysis shall include:

a. The instrument automation software must run executable scripts that can be initiated from a command prompt that controls the instrument via the provider's graphical user interface (GUI) environment.

b. Intelligent software to recognize hardware components

i. to prevent hardware collisions

ii. to facilitate hardware configuration changes and alignments.

iii. to facilitate hardware alignments.

c. Full data collection and instrument control software including capabilities for batch control of multiple samples.

d. Data analysis software as described below:

i. Comprehensive codes for instrument control, performance monitoring, data display, data manipulation, data processing and analysis.

ii. Full qualitative and quantitative analysis of phase composition using, for example, Rietveld methods.

iii. Search-Match using multiple powder diffraction databases, including a user-generated database, ability to constrain the search based upon material bulk chemistry.

iv. Full texture analysis, including the calculation and manipulation of pole figures and orientation distribution functions.

v. Stress analysis using both single-directional and multi-directional (full stress tensor) techniques.

vi. Able to collect, process and analyze data for pair distribution analysis.

vii. Data import and export in multiple file formats such as General Structure

Analysis System (GSAS), raw and X-Y text.

viii. Capable of creating and using a user-developed database from user's

Crystallographic Information File (CIF) files.

ix. Databases for search-match and Rietveld refinement must include:

International Centre for Diffraction Data (ICDD) PDF 4 and Inorganic Crystal Structure Database (ICSD).

x. Provisions to create a user database based upon CIF files for search-match and Rietveld refinement.

11) Safety Enclosure: The system must be compliant with all State and Federal requirements for X-ray safety. Must provide full radiation protection that includes safety interlocks. The enclosure must allow high visibility and accessibility of the goniometer through large tempered leaded glass windows.

12) Must provide a water chiller (if x-ray source is not air cooled) with all connections to the instrument and to house water source for heat dissipation. Water access provided by NIST.

13) Must provide an uninterruptable power supply (UPS) to serve as a power conditioner for the x-ray generator and to provide the instrument with operating power for a minimum of 5 minutes during a power outage.

Delivery & Acceptance Requirements:

Delivery shall be 120 days after award and installation shall be 30 days after delivery unless special arrangements are agreed upon.

Installation:

The Contractor shall install the instrument in Building 223, Room B221, at NIST in Gaithersburg, MD. The installation shall include, at a minimum, uncrating/unpacking of all equipment, set-up and hook-up of all equipment, start-up, demonstration of specifications, and demonstration of the operation of the instrument. The instrument will operate to manufacturer’s specifications upon installation. The Contractor shall provide an installation report demonstrating that all acceptance criteria have been met. Installation will take place during normal business hours, between 8:30 am and 5:00 pm Eastern Time, Monday through Friday except Federal Holidays, and will be coordinated with the NIST Technical Point of Contact (TPOC). Installation is to occur within 30 days after delivery.

Warranty:

The Contractor shall provide at least a one (1) year warranty to include field service, travel, labor and parts that are required. The warranty will not start until acceptance of the X-ray diffractometer by the Government (refer to section VII of this statement of work).

Service Contract:

Contract Options (depending on the availability of funds may be exercised at award or by contract modification before the end of the period of performance if additional funds become available)

• In accordance with FAR 52.217-9: The contractor shall provide four (4) optional years of maintenance services. The maintenance services shall provide, at a minimum, preventative maintenance services as specified in version of the manufacturer’s operations and maintenance manual at time of award, all released software upgrades, unlimited telephone support during NIST business hours, and day on-site technical downtime support within five calendar days. The maintenance services shall cover labor and travel.

Scheduling of the visits shall be consistent with the maintenance requirements of the instrument in accordance with the most recent service practice and maintenance protocols. Should the service practice and maintenance protocols be updated to implement less rigorous procedures than the previous version, approval of those revised protocols is at the sole discretion of the Government; requests for such revisions shall be submitted to the Contracting Officer’s Representative in writing.

Training:

The Contractor shall provide training by a qualified manufacturer's XRD application scientist at the installation site for up to 3 NIST personnel. The training shall be for a minimum of two days. The training shall include the operation of X-ray Diffractometer, using analysis software, troubleshooting, and routine maintenance. The training will be provided during normal business hours, between 8:30am and 5:00pm Eastern Time, Monday through Friday, except Federal Holidays, and will be coordinated with the NIST Technical Point of Contact (TPOC) to ensure maximum availability of NIST personnel.

Training shall occur immediately after the installation of the X-ray Diffractometer or on dates coordinated by NIST Technical Point of Contact (TPOC).

IV. PERIOD OF PERFORMANCE

The period of performance shall be as follows:

Delivery, installation, training: 120 days after receipt of order (ARO) for delivery and 30 days after delivery for installation and training Warranty: 12 months from the date of acceptance of the instrument Optional (FAR 52.217-9) Maintenance Period 1: 12 months from the date of warranty expiration Optional (FAR 52.217-9) Maintenance Period 2: 12 months from the date of Optional Maintenance Period 1 expiration Optional (FAR 52.217-9) Maintenance Period 3: 12 months from the date of Optional Maintenance Period 2 expiration Optional (FAR 52.217-9) Maintenance Period 4: 12 months from the date of Optional Maintenance Period 3 expiration

FAR 52.217-7 Optional Line Items: may be exercised at the time of award or any time within 12 months from the date of award.

V. PLACE OF PERFORMANCE

All work shall be completed at the Contractor’s facility. Installation of the instrument and training shall be accomplished at NIST, Gaithersburg, Maryland. Normal duty hours are Monday through Friday, 8:30 a.m. to 5:00 p.m. with the exception of Federal holidays.

VI. DELIVERABLES

Description Quantity Due Date

X-ray diffractometer instrument, high voltage uninterruptable power supply, water chiller, computer and high temperature heating stage

One System

(1)

120 days after award of this requirement.

Installation of the analytical instrument Once 30 days after delivery of instrument

Training of NIST personnel at NIST, Gaithersburg, MD

Once At time of instrument installation

VII. ACCEPTANCE CRITERIA

The NIST TPOC will verify that all performance requirements are met.

Testing after installation and start-up will consist of demonstration of the individual instrument components and their appropriate use and performance for data collection, including an analysis of NIST SRM 1976a for evaluation of diffraction peak intensity and position across the 2-theta scale from 20 degrees to 150 degrees per the SRM 1976a certificate and LaB6 resolution performance test. Instrument alignment must be equal or better than ± 0.01° and the relative intensities accurate within ± 10%. Evaluation based upon peak position and relative intensity as well as an evaluation for spectral contamination lines. This test will also be performed after the exchange and/or reconfiguration of interchangeable “alignment-free” components to demonstrate reproducible calibration. The instrument automation software must demonstrate its ability to run executable scripts that can be initiated from a command prompt that controls the instrument via the provider's graphical user interface (GUI) environment. Evaluation/acceptance after installation will occur by NIST staff after the vendor demonstrates the instrument meets all the vendor specifications in the Gaithersburg, MD laboratory.