相关论文: A first-principles method to calculate fourth-orde…
The ideal strength is crucial for predicting material behavior under extreme conditions, which can provide insights into material limits, guide design and engineer for enhanced performance and durability. In this work, we present a method…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
Conditions for a maximum or minimum of Poisson's ratio of anisotropic elastic materials are derived. For a uniaxial stress in the 1-direction and Poisson's ratio $\nu$ defined by the contraction in the 2-direction, the following three…
For two-dimensional polycrystals the effective elasticity tensor $C_*$ as a function $C_*(C_0)$ of the elasticity tensor $C_0$ of the constituent crystal is considered. It is shown that this function can be approximated by one with a…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
We study the statics and the dynamics of domain patterns in proper hexagonal-orthorhombic ferroelastics; these patterns are of particular interest because they provide a rare physical realization of disclinations in crystals. Both our…
A statistical theory of cholesteric liquid crystals composed of short rigid biaxial molecules is presented. It is derived in the thermodynamic limit at a small density and a small twist. The uniaxial (biaxial) cholesteric phase is regarded…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Liquid crystal elastomers are cross-linked elastomer networks with liquid crystal mesogens incorporated into the main or side chain. Polydomain liquid crystalline (nematic) elastomers exhibit unusual mechanical properties like soft…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
The ratio of directional strength-to-stiffness is important in governing the relative order in which individual crystals within a polycrystalline aggregate will yield as the aggregate is loaded. In this paper, a strength-to-stiffness…
This letter reports theory of elasticity and hydrodynamics of quasicrystals with 7-, 14-, 9- and 18-fold symmetries in solid phase, in which the 6-dimensional embedding space concept is used. Based on the concept and the Landau-Anderson…
When the elastic properties of structured materials become direction-dependent, the number of their descriptors increases. For example, in two-dimensions, the anisotropic behavior of materials is described by up to 6 independent elastic…
We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Execution of Resonant Ultrasound Spectroscopy (RUS) for accurate measurement of elastic constants lies primarily on a perfect matching in the calculated and measured mode frequencies of free vibration. Calculation of these frequencies…
A so-called smart material is a material that is the seat of one or more multiphysical coupling. One of the key points in the development of the constitutive laws of these materials, either at the local or at the global scale, is to…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…