Computational Materials Discovery and Design
نویسندگان
چکیده
منابع مشابه
Computational Materials Discovery Goes Platinum
Metal alloys consisting of a platinum group metal—ruthenium, rhodium, palladium, osmium, iridium or platinum—and one or more transition metals are important for catalytic reactions in automobiles, chemistry, and petroleum production. In addition, many of the alloys used in aeronautics and electronics contain platinum group metals. Alloys beyond those currently used in these industries could be ...
متن کاملMaterials informatics as a computational infrastructure for materials discovery
One of the critical barriers in transitioning new materials development into engineering practice is the uncertainty associated with the data that is used in the materials design process. While constitutive modeling strategies still form the foundations for computational materials design, uncertainty and incomplete information still pervade. Often the available data space is limited, and the ch...
متن کاملComputational 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 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 کامل7 Computational protein design and discovery
Protein design has traditionally relied on an expert’s ability to assimilate a myriad of factors that together influence the stability and uniqueness of a protein structure. As many of these forces are subtle and their simultaneous optimization is a problem of great complexity, sophisticated sequence prediction algorithms have been developed to aid in the design of novel proteins by providing q...
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ژورنال
عنوان ژورنال: JOM
سال: 2014
ISSN: 1047-4838,1543-1851
DOI: 10.1007/s11837-014-0887-1