Related papers: Short-range order stabilizes a cubic Fe alloy in E…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
The inner structure of the earth is still a topic of discussion. Seismic measurements showed a structure of solid, liquid, solid which describes the mantle, outer core and inner core with the inner core in the center. The analysis 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…
In our understanding of solids, the formation of highly spatially coherent electronic states, fundamental to command the quantum behavior of materials, relies on the existence of discrete translational symmetry of the crystalline lattice.…
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
BEC is a quantum phenomenon, where a macroscopic number of bosons occupy the lowest energy state and acquire coherence at low temperatures. It is realized not only in $^4$He and dilute atomic gases, but also in quantum magnets, where…
The stability of antiferromagnetic long-range order against quenched disorder is considered. A simple model of an antiferromagnet with a spatially varying Neel temperature is shown to possess a nontrivial fixed point corresponding to…
The search for quantum coherence based on isolated atoms integrated with a room temperature solid state device (so-called atomchip [1-3]) has been intensifying in the last decade, with advances being made towards applications such as…
Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of Fe90Si3O7 liquid close to the Earth's liquid core conditions. The simulation…
A class of silicon carbide cage clusters with two carbon atoms inside the silicon cage and with high stabilities are presented. The theoretical formalism used is Hartree-Fock theory followed by second order many body perturbation theory to…
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…
The transition of atomic, electronic, or e-h systems to quantum phases is an extraordinary process when both microscopic and macroscopic properties of the system undergo fundamental changes. Bose-Einstein condensation, has been observed in…
We investigate magnetic properties of a frustrated Heisenberg antiferromagnet with a face-centered cubic (FCC) lattice and exchange interactions between the nearest- and next-nearest neighbours, J1 and J2. In a collinear phase with the wave…
Detecting the Earth's inner core motions relative to the mantle presents a considerable challenge due to their indirect accessibility. Seismological observations initially provided evidence for differential/super-rotation of the inner core,…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…
FeO is a crucial phase of the Earth's core, and its thermodynamic properties are essential to developing more accurate core models. It is also a notorious correlated insulator in the NaCl-type (B1) phase at ambient conditions. It undergoes…
The gravitational three-body problem is a fundamental problem in physics and has significant applications to astronomy. Three-body configurations are often considered stable as long the system is hierarchical; that is, the two orbital…