Translation. Region: Russian Federation –
Source: Novosibirsk State University –
An important disclaimer is at the bottom of this article.
Novosibirsk State University staff have registered the NIKOL-Crystal software package, designed for modeling and predicting the properties of nickel alloys widely used in aviation, energy, and turbine manufacturing. The development was completed at the National Technology Initiative (NTI) Competence Center for "Modeling and Development of New Functional Materials with Predetermined Properties," established at NSU with financial support from the NTI Foundation.
The new software enables the early assessment of key physical and mechanical properties of alloys, such as elasticity, thermal expansion, and high-temperature resistance, before experiments are conducted. This accelerates the development of new materials and reduces testing costs.
"We're solving the problem of creating so-called digital twins of materials. This is a digital replica of a real material that takes into account the maximum possible number of parameters essential for its performance under specific conditions," said a senior researcher. Faculty of Physics NSU, leading researcher of the NSU NTI Center, Doctor of Chemical Sciences Daniil Kolokolov.
The project focuses on heat-resistant nickel alloys, which are used to manufacture, among other things, aircraft and power turbine blades. These materials are complex multicomponent systems, where additives of various elements can comprise tens of percent of the composition. Selecting the optimal combination of components in such cases requires exhaustive evaluation of a vast number of options.
"If a technologist selects a composition experimentally, they have to test thousands, and sometimes tens of thousands, of combinations. Our program allows us to specify an arbitrary alloy composition and, in a relatively short time, predict its key properties—as a whole, not just by a single parameter," the scientist explained.
NIKOL-Crystal is based on atomistic modeling methods and numerical calculations based on fundamental physical laws. The program's algorithms are calibrated using experimental data and data from reputable international databases, such as the Materials Project. This allows for the modeling of systems consisting of tens and hundreds of thousands of atoms and the production of highly accurate estimates of the material's macroscopic properties.
According to the developers, the program can be used not only for analyzing existing alloys, but also for designing fundamentally new compositions.
"We start with the basic nickel crystal structure and can add alloying elements in arbitrary ratios. The program essentially allows us to 'invent' new alloys with specified characteristics," Kolokolov noted.
The development has already attracted interest from industrial companies working with nickel materials.
"It's important for manufacturers of such alloys to have their own, independent modeling tools," the scientist emphasizes. "Foreign software packages and databases are often unavailable today, and here it's not just the software itself that's important, but also the ability to adapt it to the customer's specific needs."
Having registered the program as an intellectual property object, the development team continues to work on its development.
"The core functionality has already been developed, but further development will depend on collaboration with industrial partners. Our goal is to develop the tool to a level where it becomes truly user-friendly and in demand in industry," Kolokolov concluded.
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