Related papers: Unconventional iron-magnesium compounds at terapas…
Terrestrial exoplanets are of great interest for being simultaneously similar to and different from Earth. Their compositions are likely comparable to those of solar-terrestrial objects, but their internal pressures and temperatures can…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms stable crystalline compounds with iron at terapascal pressures.…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
Fe-bearing MgO [(Mg$_{1-x}$Fe$_x$)O] is considered a major constituent of terrestrial exoplanets. Crystallizing in the B1 structure in the Earth's lower mantle, (Mg$_{1-x}$Fe$_x$)O undergoes a high-spin ($S=2$) to low-spin ($S=0$)…
The elemental compositions of exoplanets encode information about their formation environments and internal structures. While volatile ratios such as carbon-to-oxygen (C/O) are used to trace formation location, the rock-forming elements -…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Magnesium and its alloys are intriguing as possible biodegradable biomaterials due to their unique combination of biodegradability and high specific mechanical properties. However, uncontrolled biodegradation of magnesium during…
Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
Mg2GeO4 is an analogue for the ultra-high pressure behavior of Mg2SiO4, so we have investigated magnesium germanate to 275 GPa and over 2000 K using a laser-heated diamond anvil cell combined with in situ synchrotron X-ray diffraction and…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure…
We use thermochemical equilibrium calculations to model iron, magnesium, and silicon chemistry in the atmospheres of giant planets, brown dwarfs, extrasolar giant planets (EGPs), and low-mass stars. The behavior of individual Fe-, Mg-, and…
FeSe, despite being the structurally simplest compound in the family of iron-based superconductors, shows an astoundingly rich interplay of physical phenomena including nematicity and pressure-induced magnetism. Here, we present a…
The discovery of time-reversal-invariant topological states has drawn great attention in recent decades. However, despite the potential of displaying a variety of exotic physics, the study of magnetic topological phases lags behind due to…
Iron-based superconductors are well-known for their intriguing phase diagrams, which manifest a complex interplay of electronic, magnetic and structural degrees of freedom. Among the phase transitions observed are superconducting, magnetic,…