Related papers: Assessing the Utility of Structure in Amorphous Ma…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
An adjoint-based procedure to determine weaknesses, or, more generally the material properties of structures is developed and tested. Given a series of force and deformation/strain measurements, the material properties are obtained by…
We discuss the use of symmetries for analysing the structural identifiability and observability of control systems. Special emphasis is put on the role of discrete symmetries, in contrast to the more commonly studied continuous or Lie…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
Using large-scale molecular dynamics simulations for a system of $10^6$ particles, the response of a dense amorphous solid to the continuous expansion of its volume is investigated. We find that the spatially uniform glassy state becomes…
Self-assembly materials are traditionally designed so that molecular or meso-scale components form a single kind of large structure. Here, we propose a scheme to create "multifarious assembly mixtures", which self-assemble many different…
This work introduces a complexity measure which addresses some conflicting issues between existing ones by using a new principle - measuring the average amount of symmetry broken by an object. It attributes low (although different)…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Mechanical metamaterials leverage geometric design to achieve unconventional properties, such as high strength at low density, efficient wave guiding, and complex shape morphing. The ability to control shape changes builds on the complex…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
By comparing the response to external strains in metallic glasses and in Lenard-Jones glasses we find a quantitative universality of the fundamental plastic instabilities in the athermal, quasistatic limit. Microscopically these two types…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
We present a rational approach to the design of half-metallic heterostructures which allows the design of an infinite number of half-metallic heterostructures. The wide range of materials that can be made half-metallic using our approach…
The orientation of a rigid object can be described by a rotation that transforms it into a standard position. For a symmetrical object the rotation is known only up to multiplication by an element of the symmetry group. Such ambiguous…
This is a survey on formality results relying on weight structures. A weight structure is a naturally occurring grading on certain differential graded algebras. If this weight satisfies a purity property, one can deduce formality. Algebraic…
Mixing theoretical topological structures with cutting-edge simulation methods, a recent study in Nature Communications has finally confirmed the existence of topological defects in glasses and their crucial role for plasticity.
The integrability condition called shape invariance is shown to have an underlying algebraic structure and the associated Lie algebras are identified. These shape-invariance algebras transform the parameters of the potentials such as…