Related papers: Total-energy-based structure prediction for d(AlNi…
High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…
In a recent paper ["Cluster Model of Decagonal Tilings" (to be published in Phys. Rev. B)], we have introduced a cluster model for decagonal tilings in two dimensions. This model is now extended to three dimensions. Two-dimensional tilings…
The intermetallic compound H (Mn$_7$Si$_2$V) phase in the Mn-Si-V alloy system can be regarded as an approximant phase of the dodecagonal quasicrystal as one of the two-dimensional quasicrystals. To understand the features of the…
The possibility of the $^8$He and $^{9}$Li clusters in atomic nuclei is discussed. Until now most of the clusters in the conventional models have been limited to the closures of the three-dimensional harmonic oscillators, such as $^4$He,…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Alloying is a successful strategy for tuning the phases and properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs). To accelerate the synthesis of new TMDC alloys, we present a method for generating…
A Coulomb lattice-gas model with a host lattice screening mechanism is adapted to describe the ordering phenomena in alkali-metal fullerides of body-centered-cubic structure. It is assumed that the electric charge of an alkali ion residing…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…
We apply a new technique for ab initio phase determination [Acta Crystallogr. Sect. A, A55, 48 (1999)] to solve for the average structure of the icosahedral (i) phase of AlPdMn. After an introduction to the crystallographic phase problem…
Starting from the Zn17Sc3 cubic approximant, new quasicrystal alloys were searched by replacement of Zn with transition elements, T. In the cases of T=Mn, Fe, Co and Ni, new icosahedral quasicrystals are formed in as-cast alloys as major…
We introduce a shell-model theory that combines traditional spherical states, which yield a diagonal representation of the usual single-particle interaction, with collective configurations that track deformations, and test the validity of…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
We synthesize a new titanium-oxide compound AlTi2O5 with pseudobrookite-type structure. The formal valence of Ti is 3.5+ that is the same as the Magneli compound Ti4O7 and the spinel compound LiTi2O4. AlTi2O5 exhibits insulating behavior in…