Related papers: Selective formation of metastable polymorphs in so…
Vapor deposition allows for the synthesis of metastable polymorphs with unique properties, yet polymorph selection remains largely empirical due to the lack of predictive guidelines bridging thermodynamics, kinetics, and synthesis…
The preferential formation of one solid over the other, as it precipitates out from the melt at specific temperatures, is often explained by invoking a competition between thermodynamic and kinetic control. A quantitative theory, however,…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materials. This perspective addresses the question: how can…
In sharp contrast to molecular synthesis, materials synthesis is generally presumed to lack selectivity. The few known methods of designing selectivity in solid-state reactions have limited scope, such as topotactic reactions or strain…
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under realistic synthesis conditions. In this study,…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational…
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…
Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…
The free energy landscape responsible for crystallization can be complex even for relatively simple systems like hard sphere and charged stabilized colloids. In this work, using hard-core repulsive Yukawa model, which is known to show…
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can render…