Quantum Mechanical Database for Material Property Calculation
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Solution Overview
Problem
Current methods for obtaining material properties, such as mechanical and thermal characteristics, are time-consuming and costly, limiting the ability to theoretically approach or identify properties like wear and high-temperature characteristics, and are mainly focused on simple compounds due to complexity in model calculation methods.
Innovation Solution
A system that automates the process of obtaining material properties using quantum mechanical calculations, including an input module for chemical information, a controller for modeling and calculating elastic constants, and a database constructing module to generate a database with structural and property information, utilizing Ab initio calculations and density functional theory.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If experimental methods are used to obtain material properties, then property information can be obtained, but it consumes a lot of time and cost
Solution Approach 1:
The patent replaces experimental methods with quantum mechanical calculations to obtain material properties. The system uses ab initio calculations and density functional theory to compute elastic constants, bulk modulus, shear modulus, and other properties without physical experimentation, thereby eliminating time consumption while maintaining measurement precision.
Solution Approach 2:
The patent creates a virtual copy of material properties through quantum mechanical modeling. By calculating elastic constants and other properties through computational models rather than physical measurement, the system obtains property information without the time and cost constraints of experimental methods.
2Measurement precision
If experimental methods are used to obtain material properties, then property information can be obtained, but it consumes a lot of cost
Solution Approach 1:
The patent replaces expensive experimental methods with computational quantum mechanical calculations. The system uses ab initio calculations and density functional theory to compute material properties digitally, eliminating the financial costs associated with experimental equipment, materials, and facilities while maintaining property information accuracy.
3Ease of operation
If simple calculation methods are used, then calculation is easy, but it is impossible to theoretically approach or identify complex material properties such as wear or high-temperature characteristics
Solution Approach 1:
The patent changes the calculation parameters from simple methods to quantum mechanical parameters including elastic constants, bulk modulus, shear modulus, and compliance. By using these fundamental physical parameters in comprehensive calculations, the system achieves both theoretical depth for complex properties and systematic approach through standardized computational procedures.
Solution Approach 2:
The patent integrates multiple calculation components into a comprehensive system that handles complex material properties. By combining elastic constant calculations, bulk modulus computations, shear modulus determinations, and compliance calculations within a unified quantum mechanical framework, the system achieves theoretical capability for complex properties while maintaining systematic calculation procedures.
4Measurement precision
If complex model calculation methods are used, then material properties can be calculated, but it is difficult to obtain a large amount of digital property data
Solution Approach 1:
The patent implements automated quantum mechanical calculations that self-generate comprehensive property data without manual intervention. The system automatically computes elastic constants, bulk modulus, shear modulus, and other properties for multiple materials, producing large volumes of digital property data through self-executing computational processes.
Solution Approach 2:
The patent enables continuous automated calculation of material properties through quantum mechanical methods. The system continuously generates digital property data by performing ab initio calculations and density functional theory computations without interruption, maintaining productive operation while accumulating comprehensive property information databases.
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
This approach minimizes time and cost by enabling the theoretical approach to material properties, allowing for the development of complex compounds and obtaining large amounts of digital property data, breaking away from experimental and empirical methods.
Implementation Method 1
obtains information about the structure and the property of the material by modeling the chemical information about the material based on quantum mechanics and calculating elastic constants
Implementation Method 2
calculating elastic constants
Implementation Method 3
calculates the chemical information by using Ab initio calculation based on density functional theory, models the chemical information, and generates a quantum mechanical model
Implementation Method 4
calculates at least one free energy for the quantum mechanical model based on a density functional theory and extracts one quantum mechanical model having the lowest value among the at least one free energy
Implementation Method 5
generates at least one strained quantum mechanical model by performing modeling strain on the one quantum mechanical model, calculates the elastic constants and compliance
Implementation Method 6
removes noise by comparing the information about the property with experimental information about the property, which is previously entered
Data Source
AI summary
A system for constructing a database for a structure and a property of a material based on big data includes an input module that receives chemical information about the material based on the big data, a controller that obtains information about the structure and the property of the material by modeling the chemical information about the material based on quantum mechanics and calculating elastic constants, a database constructing module that constructs a database for the information about the structure and the property, and an output module that outputs the information about the structure and the property in the database with respect to a model selected through the modeling.