Chemphyschem 2006 Jun;7(6):1203-6
Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Austria.
J Chem Theory Comput 2021 Apr 9. Epub 2021 Apr 9.
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye toward studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. Read More
J Appl Crystallogr 2021 Feb 1;54(Pt 1):54-61. Epub 2021 Feb 1.
Institute of Materials Science, TU Bergakademie Freiberg, Gustav-Zeuner-Strasse 5, Freiberg, 09599, Germany.
Iron-based Fe-Mn-Al-Ni shape-memory alloys are of rather low materials cost and show remarkable pseudoelastic properties. To further understand the martensitic transformation giving rise to the pseudoelastic properties, different Fe-Mn-Al-Ni alloys have been heat treated at 1473 K and quenched in ice water. The martensite, which is formed from a body-centred cubic austenite, is commonly described as face-centered cubic (f. Read More
Acta Crystallogr D Struct Biol 2021 Apr 30;77(Pt 4):540-554. Epub 2021 Mar 30.
Physics Department, Cornell University, Ithaca, NY 14853, USA.
Diffraction data acquired from cryocooled protein crystals often include diffraction from ice. Analysis of ice diffraction from crystals of three proteins shows that the ice formed within solvent cavities during rapid cooling is comprised of a stacking-disordered mixture of hexagonal and cubic planes, with the cubic plane fraction increasing with increasing cryoprotectant concentration and increasing cooling rate. Building on the work of Thorn and coworkers [Thorn et al. Read More
Proc Natl Acad Sci U S A 2021 Mar;118(13)
Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
The freezing of water into ice is one of the most important processes in the physical sciences. However, it is still not understood at the molecular level. In particular, the crystallization of cubic ice ([Formula: see text])-rather than the traditional hexagonal polytype ([Formula: see text])-has become an increasingly debated topic. Read More
J Chem Phys 2021 Mar;154(10):104501
Grup de Caracterització de Materials, Departament de Física, EEBE, Universitat Politècnica de Catalunya, Avgda. Eduard Maristany 16, E-080197 Barcelona, Catalonia, Spain.
Water has a rich phase diagram with several crystals, as confirmed by experiments. High-pressure and high-temperature water is of interest for Earth's mantle and exoplanetary investigations. It is in this region of the phase diagram of water that new plastic crystal phases of water have been revealed via computer simulations by both classical forcefields and ab initio calculations. Read More