Multi-element Crystal Structure Determination via Metal Pair Grouping
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Solution Overview
Problem
Current methods, such as density functional theory (DFT), are inefficient for determining the stable structure of multi-element crystals with numerous candidate structures, particularly those with many atoms, as they require extensive calculations and lack effective methods for selecting representative structures.
Innovation Solution
A method utilizing a local order matrix in conjunction with quantum chemical computer simulations to estimate formation energy by calculating the multiplication of metal pair numbers and energies, allowing for quick determination of the most stable structure among candidate structures, even with a large number of atoms.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If density functional theory (DFT) is used to calculate the stable structure of multi-element crystals, then calculation accuracy is improved, but calculation time increases significantly
Solution Approach 1:
The patent segments the calculation process into two stages: first using a simplified method (local order matrix) to quickly evaluate and group candidate structures, then applying DFT only to selected representatives from each group. This segmentation reduces the number of expensive DFT calculations while maintaining accuracy for identifying stable structures.
Solution Approach 2:
The patent performs preliminary classification of candidate structures using the local order matrix before applying DFT. By pre-grouping structures with similar local atomic arrangements, the method eliminates many candidates that would be computationally expensive to evaluate with full DFT, thus saving time while preserving accuracy for promising candidates.
2Adaptability or versatility
If the number of candidate structures is increased to cover various multi-element crystal compositions, then structure coverage is improved, but device complexity increases
Solution Approach 1:
The patent introduces the local order matrix as an intermediary tool that simplifies the comparison and classification of complex multi-element crystal structures. The local order matrix provides a standardized way to represent and compare local atomic environments, making it easier to handle large numbers of candidate structures with diverse compositions without increasing overall method complexity.
3Measurement precision
If all candidate structures are evaluated using DFT to ensure accurate energy determination, then energy accuracy is improved, but productivity decreases
Solution Approach 1:
The patent applies partial action by using the local order matrix method for initial evaluation of all candidate structures, then applying the more accurate but time-consuming DFT method only to selected representatives from each local order group. This partial application of DFT maintains energy accuracy for the final results while significantly improving productivity by avoiding redundant DFT calculations on structurally similar candidates.
Data Source
AI summary
An exemplary embodiment provides a method of determining formation energy of a multi-element crystal, including: generating information related to a candidate structure of the multi-element crystal and information related to a metal pair included in the multi-element crystal, based on information related to a composition of the multi-element crystal; and determining the formation energy based on the information related to the candidate structure and the information related to the metal pair.