Scientists from the Institute of Mechanical Engineering Problems of the Russian Academy of Sciences (IPMash) in St. Petersburg and the Ufa University of Science and Technology have successfully simulated several promising two-dimensional metal chlorides. These materials could be the basis for new industrial composites in the future. The researchers used a supercomputer to study the properties of these theoretically possible chlorides. Stepan Shcherbinin, a researcher at IPME RAS, shared this information with a link to an article in The Journal of Physical Chemistry Letters.
Various 2D metal chlorides have been previously studied, including NiCl2, VCl2, ZnCl2, CdCl2, MnCl2 and FeCl2. The new study looked at the material magnesium chloride, MgCl2, and 2D Zn2VN3. The main criterion for material selection was its promising properties for optoelectronic applications. Scientists have discovered that these two-dimensional materials have minimal thickness and unique properties, making them attractive for miniature yet high-performance devices to form complex structures needed in industry, particularly advanced microelectronics.
An effective way to predict the synthesis of a new material is computer simulations based on density functional theory. This theory allows scientists to create mathematical models of materials that are as close as possible to physical objects. This is a time-consuming process that requires powerful computing resources but yields highly accurate results. The experience of the past years shows that the materials predicted using such simulations were subsequently successfully synthesized. As part of the work, scientists need to know the material’s atomic structure to accurately model and predict its physical properties.
The scientists selected several two-dimensional metal chlorides, including nickel, vanadium, zinc, cadmium, manganese, iron and magnesium, as well as ternary zinc nitride, to study their synthesis feasibility and actual properties. The researchers evaluated the resistance of these materials to mechanical and thermal stress and concluded that they had high integrity and were resistant to defects. As part of collaborations with other laboratories and businesses, the scientists plan to synthesize the predicted materials and apply them in high-tech industries. They will also continue to explore other promising materials and select the most promising ones.
Source: Ferra
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