Looking for design in materials design

Abstract

The emerging discipline of computational materials design (CMD) seeks to speed materials development by using computers to calculate the properties of substances that have yet to be made in the laboratory. In this way, computation could one day supplant time-consuming experimental empiricism, greatly accelerating the pace of technological advancement [1]. Over the past twenty years, the potential of CMD has attracted hundreds of millions of dollars in investment. In some ways, this investment has paid dividends by providing the ability to perform computer simulations of ever-greater sophistication. However, these new capabilities have had less influence on materials development than its supporters might have predicted; other than a few small molecules [3], not a single material has been computer-designed. We suggest that the path towards achieving the ultimate goals of this still immature science is in need of a midcourse adjustment.Both scientists and society-at-large have a stake in seeing CMD reach its full potential. Such a science could dramatically and radically alter the way technologies develop, consequently liberating the pace of technological advance from its current dependence on the unpredictability of trial-and-error experiments. For millennia, technologies were born only when a new material with novel properties became available. During the past century, science developed a limited capability to design materials, but we are still too dependent on serendipity. In just the past twenty years, researchers have stumbled upon high-temperature superconductors, conducting polymers, quasicrystals, and nanotubes-all possessing properties that, before their discovery, conventional wisdom deemed impossible. Now, these materials are being explored as the foundation of a host of new twenty-firstcentury technologies. But a full science of materials design would enable materials such as these to be designed in response to the needs of technology-that is, the path should lead from properties to materials -instead of the reverse.Our primitive abilities to design materials have developed concurrently with a fundamental understanding of the laws of physics and chemistry that govern the properties of materials. Although these laws were fully elucidated more than seventy-five years ago, they gave rise to equations that-for any real-world material-were much too difficult to solve. Yet, two advances have now made numerical solutions practicable: (1) the relentless progress in digital computers that have boosted processing speed by more than five orders of magnitude over the past twenty years; and (2) the improvements in computational methods. Now, there is a growing consensus that a general science of CMD will one day be achievable.In the view of many, the structure for this new science will rest upon the foundation provided by solving the equations of quantum mechanics, which provide the thermodynamic rationale to account for all materials properties. Accordingly, beginning in the mid 1980s and continuing to this day, U....

“Design” in Chemical Synthesis—An Illusion?

“…A small selection of titles of recent publications may serve as evidence: "Turning Down the Heat: Design and Mechanism in Solid-State Synthesis", [6] "Design of Solids from Molecular Building Blocks: Golden Opportunities for Solid-State Chemistry", [7] "Reticular synthesis and the design of new materials", [8] "Looking for design in materials design". [9] These and many more examples not mentioned here may illustrate how common the use of this term, which immediately commands attention and recognition, has become today. However, speaking of "design" in reference to the synthesis of chemical compounds and, even more, to certain properties of a compound, is the first step toward misleading implications of the ability of chemists to shape a material to their will.…”

“…Thus, "design" is not possible, and "humans are the explorers, and not the creators of chemical worlds". [2] It is particularly misleading to try to "design" a new material starting with the desired material property, [9,11] since a physical property by itself cannot be a criterion of whether a compound might exist. First of all, one must show that the compound is capable of existence, and thereafter one might derive the set of properties based on its composition and structure.…”

Perspective: Toward “synthesis by design”: Exploring atomic correlations during inorganic materials synthesis

“…[17][18][19] The current challenge and practical pinchpoint occurs when attempting to synthesize these rapidly designed targets. 20,21 One route through this pinchpoint would be to create and to deploy a mechanistic framework for synthesis of desired inorganic extended solids. Such a framework could be inspired by the exquisite understanding of molecular assembly found in organic chemistry, while recognizing the significant differences between organic molecules and inorganic extended solids, exemplified by a vastly larger chemical and structural variability, the competing role of thermodynamics and kinetics, and the role of mass transport.…”

Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations

“…However, its application in the field of material design is only now being explored. [6] We will restrict this review to our efforts in establishing sound relationships among the structural role of some key elements that appear to control the physicochemical properties of silicate and phospho-silicate glasses with potential bioactive properties.…”