Personne
Anirudh Raju Natarajan
Publications associées (24)
First-principles thermodynamics of precipitation in aluminum-containing refractory alloys
Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...
Pergamon-Elsevier Science Ltd2024Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese
We use density-functional theory to study the ordered states of iridium manganese, demonstrating a simple but powerful method for describing magnetic structures and the transitions among them. As an illustrative example, the coupling of magnetism and cryst ...
AMER PHYSICAL SOC2022Six new transformation pathways connecting simple crystal structures and common intermetallic crystal structures
Continuous pathways that connect different crystal structures can play a crucial role in determining the mechanisms with which structural phase transformations occur. The number of known pathways connecting metallic phases, such as the Bain path and the Bu ...
2021Comparing crystal structures with symmetry and geometry
Measuring the similarity between two arbitrary crystal structures is a common challenge in crystallography and materials science. Although there are an infinite number of ways to mathematically relate two crystal structures, only a few are physically meani ...
2021Discovering hierarchies among intermetallic crystal structures
The crystal structure of a compound plays an important role in determining its properties. Here we analyze over 4000 intermetallic compounds, and we identify a hierarchical relationship between their crystal structures. By considering each intermetallic co ...
2020Crystallography, thermodynamics and phase transitions in refractory binary alloys
We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of the energy landscapes along crystallographic pathways that connect ...
Elsevier2020Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys
The free energy plays a fundamental role in theories of phase transformations and microstructure evolution. It encodes the thermodynamic coupling between different fields, such as mechanics and chemistry, within continuum descriptions of non-equilibrium ma ...
Elsevier2020Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We int ...
Springer Nature2020Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3
The temperature and pressure dependence of structural phase transitions determine the structure-functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties o ...
APS2019Toward an Understanding of Deformation Mechanisms in Metallic Lithium and Sodium from First-Principles
Metallic lithium and sodium are actively investigated as anodes for all solid-state batteries. While the mechanical properties of Li and Na remain poorly understood, there is a growing consensus that they play a crucial role in determining the integrity of ...
ACS2019