James H. Rose

Bio: James H. Rose is an academic researcher from United States Department of Energy. The author has contributed to research in topics: Equation of state & Binding energy. The author has an hindex of 8, co-authored 9 publications receiving 1951 citations. Previous affiliations of James H. Rose include University of California, Santa Barbara.

Universal features of the equation of state of metals

Abstract: The zero-temperature equation of state of metals, in the absence of phase transitions, is shown to be accurately predicted from zero-pressure data. Upon appropriate scaling of experimental pressure-volume data a simple universal relation is found. These results provide further experimental confirmation of the recent observation that the total-binding-energy---versus---separation relations for metals obey a universal scaling relation. Important to our results is a parameter $\ensuremath{\eta}$, which is a measure of the anharmonicity of a crystal. This parameter is shown to be essential in predicting the equation of state. A simple formula is given which predicts the zero-temperature derivative of the bulk modulus with respect to pressure.

Universal features of bonding in metals

Abstract: Binding-energy-distance relations for metallic systems are shown to exhibit a universal behavior under a simple two-parameter scaling. All currently available ab initio calculations for the cohesion and adhesion of metals, as well as the chemisorption of gas atoms on metal surfaces, are shown to be determined by this single relation. Further, the energetics of diatomic molecules are determined by the same relation, despite the existence of strong volume-dependent forces for metals. These findings suggest a commonality of metallic bonding and a close relationship between molecular and metallic bonding. The universal nature of binding-energy-distance relations implies relations between seemingly disparate physical phenomena. As an example we show that the surface-binding-energy relation can be approximately expressed in terms of the bulk quantities. This leads to an explanation of the well-known empirical result that the surface energy per surface atom is proportional to the cohesive energy per bulk atom. Also, a simple relationship between adsorbate-substrate vibrational stretch frequencies and their desorption energies follows from the universal relationship.

Scaling relations in the equation of state, thermal expansion, and melting of metals

Abstract: A simple and yet quite accurate prediction of volume as a function of pressure for metals and alloys is presented. Thermal expansion coefficients and melting temperatures are predicted by simple, analytic expressions and results compare favorably with experiment for a broad range of metals. All of these predictions are made possible by the discovery of universality in binding energy relations for metals.

Diatomic molecules and metallic adhesion, cohesion, and chemisorption - A single binding-energy relation

Abstract: Potential-energy relations involving a few parameters in simple analytic forms have been found to represent well the energetics of a wide variety of diatomic molecules. However, such two-atom potential functions are not appropriate for metals. It is well known that, in the case of metals, there exist strong volume-dependent forces which can never be expressed as pairwise interactions. The present investigation has the objective to show that, in spite of the observation concerning metals, a single binding-energy relation can be found which accurately describes diatomic molecules as well as adhesion, cohesion, and chemisorption on metals. This universality reveals a commonality between the molecular and metallic bond.

Universal binding-energy relation in chemisorption

Abstract: We have discovered a universal relationship between chemisorbed-atom\char22{}metal-substrate interaction energies and separation distances. For a variety of adatoms and substrates, the adatom binding energy as a function of the distance between the adatom and metal surface has been accurately determined by a simple scaling of the universal relationship. We also reveal an accurate, simple relationship between the electron-number density distributions at jellium surfaces and the bulk electron density.

Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys.

Abstract: A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method

Abstract: We present a new scheme to extract numerically optimal interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminium obtained with this method is presented and discussed.

Development of new interatomic potentials appropriate for crystalline and liquid iron

Abstract: Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data. These additional types of information were incorporated to ensure more reasonable descriptions of atomic interactions at small separations than is provided using standard approaches, such as fitting to the universal binding energy relation. The new potentials (provided herein) are, on average, in better agreement with the experimental or first-principles lattice parameter, elastic constants, point-defect energies, bcc–fcc transformation energy, liquid density, liquid structure factor, melting temperature and other properties than other existing EAM iron potentials.

Mechanochemistry: the mechanical activation of covalent bonds.

Abstract: Regarding the activation of chemical reactions, today’s chemist is used to thinking in terms of thermochemistry, electrochemistry, and photochemistry, which is reflected in the organization and content of the standard physical chemistry textbooks. The fourth way of chemical activation, mechanochemistry, is usually less well-known. The purpose of the present review is to give a survey of the classical works in mechanochemistry and put the key mechanochemical phenomena into perspective with recent results from atomic force microscopy and quantum molecular dynamics simulations. A detailed historical account on the development of mechanochemistry, with an emphasis on the mechanochemistry of solids, was recently given by Boldyrev and Tkáčová.1 The first written document of a mechanochemical reaction is found in a book by Theophrastus of Ephesus (371-286 B.C.), a student of Aristotle, “De Lapidibus” or “On stones”. If native cinnabar is rubbed in a brass mortar with a brass pestle in the presence of vinegar, metallic mercury is obtained. The mechanochemical reduction probably follows the reaction:1-3 * To whom correspondence should be addressed. Telephone: ++49-89-289-13417. Fax: ++49-89-289-13416. E-mail: martin.beyer@ch.tum.de (M.K.B.); Telephone: ++49-89-12651417. Fax: ++49-89-1265-1480. E-mail: clausen-schaumann@ fhm.edu (H.C.-S.). † Technische Universität München. ‡ Institut für Strahlenschutz. § Current address: Munich University of Applied Sciences. HgS + Cu f Hg + CuS (1) Volume 105, Number 8