Material Property Prediction Using Anchor Material Correspondence
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Solution Overview
Problem
The semiconductor industry faces challenges in finding materials for integrated circuits that meet multiple criteria such as high carrier mobility, low defect density, and compatibility with existing materials, while existing evaluation methods like Density Functional Theory are computationally intensive and time-consuming.
Innovation Solution
The approach evaluates target material properties based on similar materials using computationally efficient methods like Empirical Pseudo-potential Method, allowing for interpolation and extrapolation of properties across different compositions, reducing the need for extensive experimental effort and cost.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If Density Functional Theory (DFT) analysis is used to evaluate material properties, then measurement precision is improved, but loss of time increases
Solution Approach 1:
The patent creates a computational model that copies the essential physical relationships from DFT calculations into an empirical framework. By establishing correspondence between index properties and target properties from a limited set of anchor materials, the system replicates DFT-level accuracy through interpolation and extrapolation, eliminating the need for repeated full DFT computations while maintaining measurement precision for material property evaluation
Solution Approach 2:
The patent performs preliminary DFT calculations on a selected set of anchor materials to establish the foundation model before actual material screening. By pre-computing the correspondence between index and target properties for these reference materials, the system prepares the interpolation framework in advance, allowing rapid evaluation of subsequent materials without repeating the full computational process
2Measurement precision
If extensive experimental effort is made to evaluate material properties, then measurement precision is improved, but loss of time and cost increase
Solution Approach 1:
The patent introduces index properties as intermediary parameters that bridge the gap between easily measurable material characteristics and difficult-to-obtain target properties. By measuring index properties (which are computationally efficient or experimentally simple) and using the pre-established correspondence model, the system indirectly determines target properties without requiring extensive direct measurement or computation for each material
3Adaptability or versatility
If the number of materials used in integrated circuits is increased, then adaptability is improved, but device complexity increases
Solution Approach 1:
The patent creates a universal evaluation framework that works across diverse material types (semiconductors, dielectrics, metals) and composition ranges. The correspondence model between index and target properties serves multiple functions: it evaluates known materials, predicts properties of new compositions, and maintains consistency across different material classes. This single framework handles the entire material space without requiring separate evaluation methods for each material type
Solution Approach 2:
The patent transforms the complex multi-criteria material evaluation problem into a parameter transformation problem. By changing the representation from direct target property measurement to index property measurement combined with model-based transformation, the system simplifies the evaluation process. The correspondence model acts as a parameter conversion mechanism that maps easily obtained index properties to the desired target properties through mathematical relationships established from anchor materials
Data Source
AI summary
Roughly described, a technique for approximating a target property of a target material is provided. For each material in a plurality of anchor materials, a correspondence is provided between the value for a predetermined index property of the material and a value for the target property of the material, the values of all the index properties being different. A predictor function is identified in dependence upon the correspondence. A computer system determines a value for the target property for the target material in dependence upon the predictor function and a value for the index property for the target material. The determined value for the target property for the target material is reported to a user. The correspondence can be provided in a database on a non-transitory computer readable medium. The correspondence can be determined experimentally or analytically for each material in a plurality of anchor materials.