A progress report on the MAB phases: atomically laminated, ternary transition metal borides
The MAB phases are atomically layered, ternary or quaternary transition metal (M) borides
(TMBs), with the general formula (MB) 2 z A x (MB2) y (z= 1–2; x= 1–2; y= 0–2), whose …
(TMBs), with the general formula (MB) 2 z A x (MB2) y (z= 1–2; x= 1–2; y= 0–2), whose …
Towards rational mechanical design of inorganic solid electrolytes for all-solid-state lithium ion batteries
All-solid-state lithium ion batteries are being actively considered as promising candidates for
next-generation energy storage applications. Compared with conventional lithium ion …
next-generation energy storage applications. Compared with conventional lithium ion …
High-Temperature Superconducting Phases in Cerium Superhydride with a up to 115 K below a Pressure of 1 Megabar
The discoveries of high-temperature superconductivity in H 3 S and LaH 10 have excited the
search for superconductivity in compressed hydrides, finally leading to the first discovery of a …
search for superconductivity in compressed hydrides, finally leading to the first discovery of a …
Anomalous High‐Temperature Superconductivity in YH6
Pressure‐stabilized hydrides are a new rapidly growing class of high‐temperature
superconductors, which is believed to be described within the conventional phonon …
superconductors, which is believed to be described within the conventional phonon …
First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE= Sr, Ba)
Highlights•The fundamental physical properties of Sr 3/Ba 3 GaAs 3 are explored.•They are
mechanically stable with moderate stiffness and a significant elastic anisotropy.•They are …
mechanically stable with moderate stiffness and a significant elastic anisotropy.•They are …
An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)
In recent days, study of topological Weyl semimetals have become an active branch of
physics and materials science because they led to realization of the Weyl fermions and …
physics and materials science because they led to realization of the Weyl fermions and …
Elastic constants of cubic crystals
In this paper we present details of our developed open source software, cubic-elastic, for the
calculation of the elastic constants (ECs) of cubic crystals. The comparison of the calculated …
calculation of the elastic constants (ECs) of cubic crystals. The comparison of the calculated …
IRelast package
In this paper, we present the effectiveness of the IRelast package for the elastic constants
(ECs) of crystals with different symmetries like Cubic, Hexagonal, Tetragonal, Orthorhombic …
(ECs) of crystals with different symmetries like Cubic, Hexagonal, Tetragonal, Orthorhombic …
ElaStic: A tool for calculating second-order elastic constants from first principles
Elastic properties play a key role in materials science and technology. The elastic tensors at
any order are defined by the Taylor expansion of the elastic energy or stress in terms of the …
any order are defined by the Taylor expansion of the elastic energy or stress in terms of the …
Density functional theory predictions of the mechanical properties of crystalline materials
The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …
design, and exploitation. Density functional theory (DFT), remains one of the most effective …