[
    {
        "id": "authors:xnq71-x3t89",
        "collection": "authors",
        "collection_id": "xnq71-x3t89",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20181108-161858031",
        "type": "conference_item",
        "title": "Atomistic simulations of the impact of extreme conditions of pressure, shear, and temperature on structures and properties of materials",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William",
                "orcid": "0000-0003-0097-5716"
            },
            {
                "family_name": "An",
                "given_name": "Qi",
                "orcid": "0000-0003-4838-6232",
                "clpid": "An-Qi"
            },
            {
                "family_name": "Ma",
                "given_name": "Yanzhang",
                "clpid": "Ma-Yanzhang"
            }
        ],
        "abstract": "Extreme conditions of pressure, shear, and temp. can dramatically modify the structures and properties of materials. We will give some examples including the exptl. application of large plastic shear on graphite to form hexagonal diamond at extremely low pressures of 0.4 GPa and nanocryst. cubic diamond at the extremely low pressures of 0.7 GPa, which are 50 to 100 times lower than the transformation pressures under hydrostatic compression. We have simulated this with a combination of Quantum mechanics (QM) and ReaxFF reactive force field method the transformation of NNO and NPO triat. mols. into stable three dimensional polymers, which we simulated with QM the transformation of bcc. Li into interstitial electron solids which we simulated with QM and eFF methods.",
        "publisher": "Caltech Library",
        "publication_date": "2018-08"
    },
    {
        "id": "authors:9vf2k-ars41",
        "collection": "authors",
        "collection_id": "9vf2k-ars41",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160406-102411816",
        "type": "conference_item",
        "title": "Fractal arrangement of atomic structures in metallic glasses",
        "author": [
            {
                "family_name": "Chen",
                "given_name": "D.",
                "clpid": "Chen-D"
            },
            {
                "family_name": "Shi",
                "given_name": "C.",
                "clpid": "Shi-C"
            },
            {
                "family_name": "An",
                "given_name": "Q.",
                "orcid": "0000-0003-4838-6232",
                "clpid": "An-Qi"
            },
            {
                "family_name": "Zeng",
                "given_name": "Q.",
                "clpid": "Zeng-Q"
            },
            {
                "family_name": "Mao",
                "given_name": "W.",
                "clpid": "Mao-W"
            },
            {
                "family_name": "Goddard",
                "given_name": "W.",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            },
            {
                "family_name": "Greer",
                "given_name": "Julia",
                "orcid": "0000-0002-9675-1508",
                "clpid": "Greer-J-R"
            }
        ],
        "abstract": "Understanding and properly describing at.-level structure in metallic glasses and other amorphous materials\nrepresents a long-standing and significant scientific problem. Metallic glasses have been shown to exhibit\nanomalous non-cubic scaling in vol. with respect to their first diffraction peak position, , with a power law\nexponent in the range of \u223c2.3-2.5. This range of exponent values is characteristic of fractals, and, in contrast\nto crystals, where the exponent is always 3, suggests that the at. structure in metallic glasses may be\nfractal. However, the nature of this underlying fractal structure is ambiguous. Our in-situ x-ray tomog.\nmeasurements of the sample vol. along with corresponding x-ray diffraction data shows a shift in this power law\nexponent with measurements of the second diffraction peak, . We also show a crossover in the scaling behavior\nfrom exponent \u223c2.5 (fractal) to \u223c3 (homogeneous) that occurs at the second and third nearest neighbor\npositions, , in the real space radial distribution functions as a function of hydrostatic pressure for three distinct\nsimulated metallic glasses. These results are explained using continuum percolation theory where the at.\nstructure has a correlation length, . Expts., simulations, and theory on multiple glass compns. all corroborate\nthat the at. structure is well described by a specific class of fractal, the percolation cluster, demonstrating a\nunifying picture of how long-range structure may organize without order in metallic glasses. The long-range\nstructural detail afforded by this model may have significant implications on the phys. properties of glasses as\nwell as the origin of the glass transition phenomenon.",
        "publisher": "Caltech Library",
        "publication_date": "2016-03"
    },
    {
        "id": "authors:aw8qs-a9n70",
        "collection": "authors",
        "collection_id": "aw8qs-a9n70",
        "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20160331-155552955",
        "type": "conference_item",
        "title": "Detailed reaction mechanisms for heterogeneous catalysis",
        "author": [
            {
                "family_name": "Goddard",
                "given_name": "William",
                "orcid": "0000-0003-0097-5716",
                "clpid": "Goddard-W-A-III"
            },
            {
                "family_name": "An",
                "given_name": "Qi",
                "orcid": "0000-0003-4838-6232",
                "clpid": "An-Qi"
            },
            {
                "family_name": "Cheng",
                "given_name": "Mujeng",
                "orcid": "0000-0002-8121-0485",
                "clpid": "Cheng-Mu-Jeng"
            },
            {
                "family_name": "Qian",
                "given_name": "Jin",
                "orcid": "0000-0002-0162-0477",
                "clpid": "Qian-Jin"
            }
        ],
        "abstract": "We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures,\nmechanisms, and acivation barriers for heterogeneous eactions selected from The selective oxidn. and ammoxidn. by\nMoVNbTeOx catalysts The Haber Bosch process on Fe.",
        "publisher": "Caltech Library",
        "publication_date": "2016-03"
    }
]