Computation and theory news

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New computational approach offers optimal way to design materials

Researchers have developed a new computational approach, based on Bayesian optimization, to accelerate the design of materials.

Call for papers: Biomaterials for Future Food

Potassium additives can prevent dendrite growth in lithium-metal batteries

Researchers have discovered that adding potassium ions to the electrolyte in lithium-metal batteries can prevent the growth of dendrites.

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Just the right pressure can turn graphene into diamond

Theoretical research has revealed that applying pressure to a tiny spot on layers of graphene could help to turn them into 2D diamond, or diamane.

Valleys on view in layered 2D perovskite

Researchers have found that a layered 2D perovskite is adept at storing the valley states of electrons, making it potentially ideal for valleytronics.

Updated model shows pathway to more conductive ceramics

By analyzing thin films of manganese-doped iron oxide, researchers have been able to update the model used to describe conduction in ceramics.

Nanoparticle puts twist into spiralling 2D materials

Researchers have grown twisting spirals by depositing sheets of 2D material on a substrate that was curved slightly by slipping a nanoparticle underneath.

Snake vision sees way to soft pyroelectric materials

Inspired by snake vision, researchers have developed a mathematical model that reveals how to convert soft structures into pyroelectric materials.

Novel neural network can create designer polymers

Researchers have trained a neural network to understand which polymer properties arise from different molecular sequences.

Distorting impurities help improve thermoelectric materials

Researchers have discovered that antimony impurities enhance the efficiency of thermoelectric materials by introducing crystal distortions.

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Graphene comes together to exhibit highly correlated electron properties

Twisted stacks of bilayer graphene can exhibit highly correlated electron properties, which likely relates to the emergence of exotic magnetic states.

Strain forces diamond needles to alter their electronic properties

Applying strain to tiny needles of diamond can transform their electronic properties from insulating, through semiconducting, to highly conductive.

Study uncovers dislocation pathways to advanced alloys

Using experiments and simulations, researchers have identified the configurations of dislocations that give rise to desirable properties in a model alloy.