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Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial estimate of thermodynamically accessible phases, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to inaccessible regions. Such an approach, combined with first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases albeit at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local free energy minimum, that may exhibit desirable properties. Mapping these metastable phases and their thermodynamic behavior is highly desirable but currently lacking. Here, we introduce an automated workflow that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases of a given elemental composition. Using a representative material, carbon, with a vast number of metastable phases without parent in equilibrium, we demonstrate automatic mapping of hundreds of metastable states ranging from near equilibrium to those far-from-equilibrium. Moreover, we incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for construction of metastable phase diagrams. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy are used to validate our metastable phase predictions. Our introduced approach is general and broadly applicable to single and multi-component systems.
Hyperuniform disordered photonic materials (HDPM) are spatially correlated dielectric structures with unconventional optical properties. They can be transparent to long-wavelength radiation while at the same time have isotropic band gaps in another f
We propose a statistical mechanics for a general class of stationary and metastable equilibrium states. For this purpose, the Gibbs extremal conditions are slightly modified in order to be applied to a wide class of non-equilibrium states. As usual,
Understanding how the arrangement of atoms and their interactions determine material behavior has been the dominant paradigm in materials science. A complementary approach is studying the organizational structure of networks of materials, defined on
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of the differ
On the basis of the first principles simulation, the structure, formation enthalpy, and mechanical properties (elastic constant, bulk, and shear modulus and hardness) of five Nb-doped Ni systems are systematically studied. The calculated equilibrium