ElaStic: A tool for calculating second-order elastic constants from first principles

2013/03/20 by Rostam Golesorkhtabar, Pasquale Pavone, P. Pavone +3 · 32 citations
Earth and Planetary Sciences · Materials Science · #High-pressure geophysics and materials #Boron and Carbon Nanomaterials Research #Machine Learning in Materials Science

paper · doi:10.1016/j.cpc.2013.03.010

Citations

• Thermodynamics of Crystals

Cited by

• Crystal plasticity including a phase-field deformation twinning model for the high-rate deformation of cyclotetramethylene tetranitramine
• Machine learning, phase stability, and disorder with the Automatic Flow Framework for Materials Discovery
• Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields
• Interplay between Cu diffusion and bonding anisotropy on the thermoelectric performance of double cation chalcohalides CuBiSeX₂ (X = Cl, Br)
• Graph atomic cluster expansion for foundational machine learning interatomic potentials
• ELATE: an open-source online application for analysis and visualization of elastic tensors
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• The structure and hardness of the highest boride of tungsten, a borophene-based compound. [europepmc]
• Synthesis and Mechanical Characterization of Binary and Ternary Intermetallic Alloys Based on Fe-Ti-Al by Resonant Ultrasound Vibrational Methods. [europepmc]
• Biporous Metal-Organic Framework with Tunable CO 2 /CH 4 Separation Performance Facilitated by Intrinsic Flexibility. [europepmc]
• Microstructural and Mechanical Properties of Binary Ti-Rich Fe⁻Ti, Al-Rich Fe⁻Al, and Ti⁻Al Alloys. [europepmc]
• Mechanical Properties of Chemically Modified Clay. [europepmc]
• Mechanically rigid supramolecular assemblies formed from an Fmoc-guanine conjugated peptide nucleic acid. [europepmc]
• Mechanically robust amino acid crystals as fiber-optic transducers and wide bandpass filters for optical communication in the near-infrared. [europepmc]
• High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics. [europepmc]
• Microstructure, Mechanical and Tribological Properties of Advanced Layered WN/MeN (Me = Zr, Cr, Mo, Nb) Nanocomposite Coatings. [europepmc]
• Efficient prediction of temperature-dependent elastic and mechanical properties of 2D materials. [europepmc]
• Chemical functionalization of the ZnO monolayer: structural and electronic properties. [europepmc]
• Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B 2 Dumbbells. [europepmc]
• The Highly Accurate Interatomic Potential of CsPbBr 3 Perovskite with Temperature Dependence on the Structure and Thermal Properties. [europepmc]
• Decoding Supramolecular Packing Patterns from Computed Anisotropic Deformability Maps of Molecular Crystals. [europepmc]
• mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials. [europepmc]
• First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc[Formula: see text]Ta[Formula: see text]B[Formula: see text] solid solutions. [europepmc]
• Origamic metal-organic framework toward mechanical metamaterial. [europepmc]
• Lattice Thermal Conductivity in XMg 2 Sb 2 (X = Ca or Mg) Compounds: Temperature and High-Order Anharmonicity Effect. [europepmc]
• Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design. [europepmc]
• Tunable TiZrMoC Coatings: A Comprehensive Study of Microstructure, Mechanical Properties, and Wear Resistance. [europepmc]
• Role of induced-strain and interlayer coupling in contact resistance of VS 2 -BGaX 2 (X = S, Se) van der Waals heterostructures. [europepmc]
• Scrutinizing the inherent half-metallicity, electronic structure, mechanical stability, optical and thermoelectric response of d-electron based Sc 2 VX (X = Si, Ge) Heusler alloys. [europepmc]
• First-principles calculation of adsorption of cadmium and lead on the surface of a 1T-MnO2 monolayer. [europepmc]
• Soft crystalline properties of 2D frameworks constructed from lithium ions and dinitriles. [europepmc]
• First-Principles Calculations of the Optoelectronic, Vibrational, and Thermoelectric Characteristics of the Novel 2D Nb 3 TeBr 7 Material. [europepmc]