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Algorithm Predicts New Superhard Materials 85

An anonymous reader writes "Researchers in New York have developed an algorithm that can predict new superhard materials — a relatively small class of compounds of which diamond is the most famous. Beyond the pluses this represents for, say, the drilling industry, the physicists claim say their computational approach can be used to think up new materials of all sorts. 'New materials with desired properties will be routinely discovered using supercomputers,' they say, 'instead of the expensive trial-and-error method that is used today.'"
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Algorithm Predicts New Superhard Materials

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  • by Anonymous Coward

    or does someone have to make it...

    and if they 'claim' to make it-- in say one molecule in size-- is that enough to patent?

    • The requirements are:

      35 USC 102/103: Not anticipated by or obvious in view of prior art

      35 USC 112: Written description provided; description must enable one of ordinary skill to make and use the invention without undue experimentation; best mode of the invention must be disclosed

      35 USC 101: Must be a process, machine, manufacture, or composition of matter, or improvement thereof; must have specific, substantial, and credible utility (meaning a vague assertion of usefulness, a pointless usefulness such as "u

      • So my patent on "A method of using time travel as a landfill to send trash far enough forward in time that it no longer is of consequence" wont be accepted?

        • So my patent on "A method of using time travel as a landfill to send trash far enough forward in time that it no longer is of consequence" wont be accepted?

          Send it into the past. Once you get farther back than about 50 K-years, it'll be gone, but reusable.

          • by lennier ( 44736 )

            Send it into the past. Once you get farther back than about 50 K-years, it'll be gone, but reusable.

            And now you know what oil deposits are made of.

            Used iPods.

          • Send it into the past. Once you get farther back than about 50 K-years, it'll be gone, but reusable.

            No need to send it more than a couple of minutes ... the Earth is moving quite fast so displacing an object in time will put it into outer space where it can drift away.

        • Prior art. I have this working already. I send my trash into the future at a rate of 1 second per second. Eventually it will reach the far future.
      • by bmuon ( 1814306 )

        It will probably be patentable, and even the algorithm could be patented, but that would hardly be a useful patent. See what the creators of Graphene said about it

        We considered patenting; we prepared a patent and it was nearly filed. Then I had an interaction with a big, multinational electronics company. I approached a guy at a conference and said, "We've got this patent coming up, would you be interested in sponsoring it over the years?" It's quite expensive to keep a patent alive for 20 years. The guy told me, "We are looking at graphene, and it might have a future in the long term. If after ten years we find it's really as good as it promises, we will put a hundred patent lawyers on it to write a hundred patents a day, and you will spend the rest of your life, and the gross domestic product of your little island, suing us." That's a direct quote. []

        • by pnutjam ( 523990 )
          Sounds like someone shouldn't be playing poker, since they don't know how to call a bluff...
    • You can patent a method of making the substance. And since the USPTO is so complicit, you can make the method as general as you wish. Simply add "Using a computer..." for example can be considered a patentable innovation.

      In the end, a single patent can cover all methods of synthesising any substance whatsoever, by any means know or as yet unknown. And a simple second patent on the expiry of the first can ensure that the substance is controlled in perpetuity.

      This is really only patents 101 stuff. Come back n

      • by Dachannien ( 617929 ) on Wednesday September 14, 2011 @10:11PM (#37405856)

        Er... not exactly. Adding "using a computer" may sometimes help to make a patent eligible under 35 USC 101, but it generally won't help you with prior art unless the underlying technique is novel or non-obvious.

        A patent can cover a substance itself, and you would have to license that patent during its term if you wanted to use your own novel and subsequently patented technique for synthesizing that substance. In such situations, you might cross-license both patents to each other, so that you can both use the technique to manufacture the substance, especially if your synthesis technique was much more cost-effective than theirs.

        And I'm honestly not sure where you're going with the "second patent on the expiry of the first to get control in perpetuity", since you can't get two patents for the same thing. You could get a patent for a new technique of synthesizing a substance when you had a prior patent on the substance itself, but if someone else comes up with their own technique, you only have the original patent to protect you.

        On a side note, EDTX's lock on patent troll lawsuits may be winding down. One provision in the new patent bill is that you can't join multiple defendants solely because the defendants happened to allegedly infringe the same patent (i.e., through separate unrelated actions). That, combined with other recent case law on venue shopping, will make it a lot easier for defendants to get a change of venue out of EDTX, especially when it's shown that the plaintiff's presence there is superficial.

    • ... you mean colorless synthetic sapphire? I'm fairly sure we have that already.
      • I'll admit that my Trekkie knowledge is thin, but I'm pretty sure that they knew about sapphires in the 1980s.

        • by jovius ( 974690 )

          That would not have been possible without chroniton.

        • will be handled by the forces controlling each dimension
          Transuranic, heavy elements may not be used where there is life
          medium atomic weights are available
          Gold, Lead, Copper, Jet, Diamond, Radium Sapphire Silver and Steel
          Sapphire and Steel have been assigned

          Ah, the 1980's when Joanna Lumley was hot and David Macullum was cool.

          • Heh, I thought you were completely bonkers until I googled that... we never had that show state-side.

            • we never had that show state-side.

              BUZZ. You apparently never saw it or got it on your local stations, but I did.

              I'm 99% positive it was on KTEH where I saw it, probably in the late '80s on "Sunday Science Fiction" night, when they also showed "Blake's 7"(*) , "Doctor Who", and "The Prisoner".

              (*) I'd love to have a U.S. DVD release of this show, especially with some commentaries or other extras. There are a few awful episodes, of course, but overall, it's the show that I think comes closest to being as go

    • Or Sinclair molecule chain.
    • You mean this []?
  • Is avoiding the trial and error step advisable? Certainly it won't always give you a material with the desired property but how many times do those 'errors' have their own unique benefits? For example the search for a synthetic rubber gave us silly putty.

    • by h4rr4r ( 612664 )

      But what did we get out the the search for silly putty? Not a damn thing. So on the balance it would have been better to skip the trial and error step.

    • The quest for a new refrigerant gas gave us teflon...
      • The benefit of this idea is that we may be able to use similar computer models to look for materials with other valuable properties. Rather than just happen upon a useful material, such as teflon, (or maybe just entertaining, such as silly putty) we can look for something that specifically suits the end purpose. No, we probably wouldn't find teflon by accident when looking for alternative refrigerants, but we might find it (or something far better) when specifically looking for a tough and slippery mater
    • I'd think this doesn't actually eliminate trial and error. Consider:

      Step 1: algorithm suggests what to try first

      Step 2a: we also try small variants of everything from step 1

      Step 2b: we play around with everything from step 1 and step 2a that wasn't what we wanted, to see if it has other uses.

      So unless the algorithm is so good that the first try is always what we were looking for, we'll still end up doing things pretty much the same way as we had been before. We're just starting out with what is hopefully a

  • ... but I need a more sophisicated algorithm to figure it out.

  • by Anonymous Coward
    Come on, people, Rearden Metal.
  • by Anonymous Coward

    why do i have nothing smart to say?

  • Maybe this is an easier proposition than I thought, but I'm half-way through A Novel and Efficient Synthesis of Cadaverine [] and it looks like getting anything accomplished in chemistry is much harder than I used to think. The hardest things I know of, like diamond or carbides, look like they have simple molecular structures so are they difficult to simulate or are there more complex substances that are similarly hard bulk materials?

    I say bulk because even unobtainium is useless if the stuff falls apart in fr

    • I can't see why simple molecular structures would be more difficult to simulate. You can't simulate something complex like martensite at an atom level, because in order to take enough to get a fair mean effect (many local defects etc), you'd have way to many atoms.
  • According to TFA, they developed an "evolutionary algorithm"; that means it is still trial and error.

    Everything is information; there is no fundamental difference between doing something in a computer simulation or with beakers and ovens.

    Performing trial and error on a supercomputer just happens to be much faster than performing trial and error in the laboratory.

    • Yeah, I'm dubious of their claims that they can conclusively prove that a certain structure is harder than everything else in a class with an evolutionary algorithm. Typically, evolutionary algorithms follow a "steepest ascent" pretty closely, and they're much better at finding local maxima than global. But then, I'm a mathematician, not a materials scientist, so what do I know?
    • According to TFA, they developed an "evolutionary algorithm"; that means it is still trial and error.

      Everything is information; there is no fundamental difference between doing something in a computer simulation or with beakers and ovens.

      Performing trial and error on a supercomputer just happens to be much faster than performing trial and error in the laboratory.

      Somewhere, a really smart German named Goedel [] is laughing his ass off at you. Please let us know when you can simulate emergent phenomenon like consciousness in your computer. (Here's a hint: You can't, so don't try. Just concede your error and press on with a new theory, ok?)

  • by John Sokol ( 109591 ) on Wednesday September 14, 2011 @06:41PM (#37404524) Homepage Journal

    I wrote up a plan for something like this about 2 1/2 years ago and posted on my blog about 9 months ago when it became obvious to me that as cool of an idea as it was, it wasn't something I wanted to work on.

    The basic idea is to take a computational chemistry package and run it through a genetic algorithm to search for suitable candidates that solve certain problems.
    Better solar cells, dielectrics for supercaps, or materials with specific properties.

    The physics quickly went over my head and I was never able to get funding or grants for this without a PhD.

    I am glad to see this is starting to happen.

    Project - Mc Lab / Magic Chemist, in a Box. [] []

    • Research in random structure searching has been going on for a bit now, and been oddly successful. E.g. []
    • by Vario ( 120611 )

      While this sounds good in theory there is one big problem with this:

      Until today it is not possible to predict a complex molecule because of the number of interactions between the atoms and electrons.

      There are at least a hundred different specialized algorithms that may predict certain properties but can fail completely on others. Additionally the physics of a single molecule might be quite different from a cube of the same material. These challenges keep a lot of condensed matter theoreticians busy since o

    • The basic idea is to take a computational chemistry package and run it through a genetic algorithm to search for suitable candidates that solve certain problems.

      Here, try mine.

      Chembench [] is a web-based computational chemistry tool, runs genetic algorithm based models (among others).
      The physics were over my head, too, but that wasn't a problem. We used commercial descriptor calculation tools for a while. Now the open-source chemical descriptors provided in CDK [] are getting good enough to replace those.

      • Way cool. I actually wanted to build and run a cluster with a custom implentation.
        Patent and commercialize the output.
        I had a few specific things I wanted to go after.

    • A bit before 1990 I read the same really good idea which was implemented to an extent by using computers to interpolate between known phase diagrams to find possible intermediate materials with good properties. I'm not sure who was doing it but it made it into a major journal and some mentions in the mainstream press. The specifics would be very different to what you mentioned but computers have been used to identify possible useful materials for some time.
  • by caramelcarrot ( 778148 ) on Wednesday September 14, 2011 @07:00PM (#37404634)
    So, I work in this field (computational condensed matter physics). I was going to do a PhD with one of his competitors in the random-structure field but eventually chose another. Weirdly, like, earlier today before I saw this announced, Prof. Oganov added me on Facbeook. So, questions: a) Why did he add me? b) Did he know I've got vague connections to his field? Curiouser and curiouser.
  • mention of adamantium, this is slashdot right?
  • What complex molecule formula does it spit out for the property of superconductivity at room temperature?

    Because really, if it can't find formulas for things we haven't figured out on our own yet, just how useful is it?

    • It could probably figure it out eventually. I don't know if it could beat us though. But I imagine we would tell it everything we knew about superconductors vs temperature for various molecules, then it would learn what's important to make the superconducting temperature go up, then learn how to make the superconducting temperature go up, then figure out what molecules could exist, then run simulations to see what would happen in the real world. Alot of computing.
    • Re: (Score:2, Interesting)

      by Anonymous Coward

      Actually, superconductivity has not been properly modeled in quantum mechanics. There are theories about it, but proper models are Not There Yet (TM).

      So, they can do hardness and such, but not superconductivity. But this is pioneering work so...

      From TFA,

      The suggestion that a high-pressure form of TiO2 is the hardest oxide was made by Swedish researchers in a highly-cited paper published in 2001 in Nature. However, calculations show that all possible forms of TiO2 are much softer than common corundum, Al2O3, and therefore the experimental data from 2001 has to be reconsidered. The latest experiments done at Yale University and the University of Tokyo point in the same direction.

      I'm not certain who wrote this, but experimental data always trumps calculation. If calculation does not match experiment, it is calculation that is wrong. Only experimental data, as in the last sentence, can counter experimental data... Who writes these thi

      • by Anonymous Coward

        What is probably meant is that the *conclusions* drawn from the experimental data from 2001 have to be reconsidered.

        Because even a statement like "the hardness of AL2O3 is X" is a conclusion drawn from data and a model built on those conclusions, not actual data itself.

        • by mark-t ( 151149 )
          AL2O3 is corundum, which has an experimentally verified hardness (9 on the Mohs scale, making it the second hardest non-synthetic material found on earth). The molecule whose hardness is in doubt is TiO2.
    • by dbIII ( 701233 )
      Here's how that could be useful:
      Find a pile of materials that match a likely model of high temperature superconductivity and see which which actually work and thus refine the model. Then use the better model to find more materials and maybe find something that will superconduct in a room that is not on the ISS.

      This of course has been keeping computers busy for a bit over two decades and makes me wonder why the summary was written as if using computers to find likely materials is fresh news.
  • What I'd love to see, and more in the realm of sci-fi, are materials that can somehow 'pretend' to be multiple times harder than diamond rather than actually be that hard on a purely physical level.

    Hey, if a material can 'pretend' to be invisible to light then why not 'pretend' to be semi-invisible to kinetic energy or pressure?

    I know it's a reach but a fun concept to try for, no?

    • What does that even begin to mean? If something is invisible it's invisible, whether the light goes straight through it or is channelled around it somehow. "Pretending to be invisible to pressure" seems less like a fun concept and more like a nonsensical one. What properties of a material exist aside from the "purely physical level" ones?

      I mean yes, if it's just sci-fi, you can say a substance lets you fly, defy gravity, deflect laser beams and produce chocolate mousse, but that doesn't have much to d
      • by dbIII ( 701233 )
        Thanks to the work of engineers you can walk into a little room and after pressing buttons you can pretend to be invisible to gravity and end up three floors above!
        I think that's what he's getting at, methods instead of physical properties. If the objective is all that matters a motor and rope gets the job done just as well as a hydrogen balloon and it's physical properties.
      • I suppose the best example would be from an anime series called 'Gundam Seed' there the giant robots had 'phase shielding' where the armor would be energized and suddenly become much, much harder to destroy. Without energy the armor would be normal but adding energy the armor becomes several times more resistant to kinetic impact.

  • Knowing the right combination is always easy in hindsight. Once found, we can always awe at any solution's simplicity and elegance. But to find it is like trying to guess a PIN number. The possibilities are always exponential with every new variable. So that is why we need super computers. To say trial and error is a viable approach is highly underestimating the scale of the problem. Trial and error is for production, not discovery.

  • In my experience with modeling, trial-and-error will still be needed. However, it will be greatly reduced. The computer will merely provide "better guesses" for good materials. Those guesses will have to be tested, and the results fed into the computer to improve the model.

    The number of trials will go from hundreds or thousands to around ten.
  • So, when do we get our mithril and adamantium?

Ever notice that even the busiest people are never too busy to tell you just how busy they are?