Computational materials design
نویسندگان
چکیده
منابع مشابه
Computational design of multifunctional materials
We propose a general scheme for the computational design of new materials using density functional theory. We then apply the scheme to two classes of materials; ferromagnetic ferroelectrics and half-metallic antiferromagnets. Our first ‘‘designer’’ ferromagnetic ferroelectric has subsequently been synthesized and the predicted properties verified. Our computations on halfmetallic antiferromagne...
متن کاملComputational design of two- dimensional topological materials
The progress in science and technology is largely boosted by the continuous discovery of new materials. In recent years, the state-of-art first-principles computational approach has emerged as a vital tool to enable materials discovery by designing a priori unknown materials as well as unknown properties of existing materials that are subsequently confirmed by experiments. One notable example i...
متن کاملComputational Compositions: Aesthetics, Materials, and Interaction Design
As computation progressively takes place outside of the box, design increasingly occurs at the boundary between the digital and physical. Or, as Hiroshi Ishii explains: “At another seashore between the land of atoms and the sea of bits, we are now facing the challenge of reconciling our dual citizenships in the physical and digital worlds” (Ishii, 2008). Reconciling a dual citizenship, however,...
متن کاملAdvanced Computational Techniques for Materials-by-design
Modeling of uncertainty propagation in multi-scale models of deformation is extremely complex considering the nonlinear coupled phenomena that need to be accounted for. The ongoing work addresses key mathematical and computational issues related to robust control of deformation processes. Our research accomplishments for this year include development of new mathematical models based on spectral...
متن کاملComputational Chemistry Toolkit for Energetic Materials Design
A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insen...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Nature Materials
سال: 2021
ISSN: ['1476-4660', '1476-1122']
DOI: https://doi.org/10.1038/s41563-021-01038-8