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We have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg-Ca binary system for new (meta)stable alloys. The combination of these methods allows for an efficient exploration of the potential energy surface beyond the possibility of the traditional searches based on ab initio energy evaluations. The identified pool of low-enthalpy structures was complemented with special quasirandom structures (SQS) at different stoichiometries. In addition to the only Mg-Ca phase known to form under standard synthesis conditions, C14-Mg2Ca, the search has uncovered several candidate materials that could be synthesized under elevated temperatures or pressures. We show that the vibrational entropy lowers the relative free energy of several phases with magnesium kagome layers: C15 and C36 Laves structures at the 2 : 1 composition and an orthorhombic oS36 structure at the 7 : 2 composition. The estimated phase transition temperatures close to the melting point leave open the possibility of synthesizing the predicted materials at high temperatures. At high pressures up to 10 GPa, two new phases at the 1 : 1 and 3 : 1 Mg : Ca stoichiometries become thermodynamically stable and should form in multi-anvil experiments.
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
Implantable electrical probes that can record neural activities at single-neuron and sub-millisecond resolution are the most widely applied tools in both neuroscience research and neuroprosthetics. Ho...
Perovskite solar cells are strong competitor for silicon-based ones, but suffer from poor long-term stability for which the intrinsic stability of perovskite materials is of primary concern. Herein, w...
Proteins, synapses, and neural connections are in constant flux, yet motor behaviors somehow remain stable. In this issue of Neuron, Katlowitz et al. (2018) show that temporally precise neural activi...
Complex networks provide a powerful tool for data representation due to its ability to describe the interplay between topological, functional, and dynamical properties of the input data. A fundamental...
Severe lattice distortion is a core effect in the design of multiprincipal element alloys with the aim to enhance yield strength, a key indicator in structural engineering. Yet, the yield strength val...
The purpose of the study is to determine the validity of the prediction model in reducing the rate of CPAP titration failure and in achieving a shorter time to optimal pressure
White matter hyperintensity (WMH) has been found to be related with cognitive and emotional dysfunction. A presumed mechanism is that WMH disrupts the structural connectivity within a larg...
Healthy ageing and pathological ageing in the context of a neurodegenerative disease are both associated with changes in brain network integrity. Episodic memory is especially affected in ...
Identifying the correct arrhythmia at the time of a clinic event including cardiac arrest is of high priority to patients, healthcare organizations, and to public health. Recent developmen...
Premature and accelerated brain aging trajectories have been observed among people with metabolic dysfunction, but mechanisms of these altered trajectories are not understood. Insulin resi...
Clonal hematopoetic disorder caused by an acquired genetic defect in PLURIPOTENT STEM CELLS. It starts in MYELOID CELLS of the bone marrow, invades the blood and then other organs. The condition progresses from a stable, more indolent, chronic phase (LEUKEMIA, MYELOID, CHRONIC PHASE) lasting up to 7 years, to an advanced phase composed of an accelerated phase (LEUKEMIA, MYELOID, ACCELERATED PHASE) and BLAST CRISIS.
The fusion of ceramics (porcelain) to an alloy of two or more metals for use in restorative and prosthodontic dentistry. Examples of metal alloys employed include cobalt-chromium, gold-palladium, gold-platinum-palladium, and nickel-based alloys.
Alloys that contain a high percentage of gold. They are used in restorative or prosthetic dentistry.
An early embryonic developmental process of CHORDATES that is characterized by morphogenic movements of ECTODERM resulting in the formation of the NEURAL PLATE; the NEURAL CREST; and the NEURAL TUBE. Improper closure of the NEURAL GROOVE results in congenital NEURAL TUBE DEFECTS.
Specific alloys not less than 85% chromium and nickel or cobalt, with traces of either nickel or cobalt, molybdenum, and other substances. They are used in partial dentures, orthopedic implants, etc.