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Strain-induced structural transformations in hexagonal monolayer boron nitride. A density functional study
O. Bystrenko, B. Ilkiv, S. Petrovska +3
In this work we theoretically study the structural transformations occurring in monolayer hexagonal boron nitride (h-BN) subjected to strong deformations. The first-principle compu…
General expression for the energy and the equation of state for polycrystalline solids
O. Bystrenko, B. Ilkiv, S. Petrovska +3
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline s…
Mechanical properties of B12-based orthorhombic metal carboborides. A first principle study
Oleksiy Bystrenko, Tianxing Sun, Zhaohua Luo +8
Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of…