Systems and methods for generating phase diagrams for metastable material states
Abstract
A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.
- Inventors:
- Issue Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1998377
- Patent Number(s):
- 11651839
- Application Number:
- 16/807,081
- Assignee:
- UChicago Argonne, LLC (Chicago, IL)
- Patent Classifications (CPCs):
-
G - PHYSICS G16 - INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16C - COMPUTATIONAL CHEMISTRY
- DOE Contract Number:
- AC02-06CH11357
- Resource Type:
- Patent
- Resource Relation:
- Patent File Date: 03/02/2020
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Sankaranarayanan, Subramanian, Loeffler, Troy David, Chan, Henry, Cherukara, Mathew J., and Srinivasan, Srilok. Systems and methods for generating phase diagrams for metastable material states. United States: N. p., 2023.
Web.
Sankaranarayanan, Subramanian, Loeffler, Troy David, Chan, Henry, Cherukara, Mathew J., & Srinivasan, Srilok. Systems and methods for generating phase diagrams for metastable material states. United States.
Sankaranarayanan, Subramanian, Loeffler, Troy David, Chan, Henry, Cherukara, Mathew J., and Srinivasan, Srilok. Tue .
"Systems and methods for generating phase diagrams for metastable material states". United States. https://www.osti.gov/servlets/purl/1998377.
@article{osti_1998377,
title = {Systems and methods for generating phase diagrams for metastable material states},
author = {Sankaranarayanan, Subramanian and Loeffler, Troy David and Chan, Henry and Cherukara, Mathew J. and Srinivasan, Srilok},
abstractNote = {A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2023},
month = {5}
}
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