A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons of the transition metal, is used to obtain a transferable tight-binding model of the carbon-carbon, metal-metal and metal-carbon interactions applicable to binary systems. The Ni-C system is more specifically discussed. The successful validation of the potential for different atomic configurations indicates a good transferability of the model and makes it a good choice for atomistic simulations sampling a large configuration space. This approach appears to be very efficient to describe interactions in systems containing carbon and transition metal elements

DNA repair targeted therapy: The past or future of cancer treatment?

The repair of DNA damage is a complex process that relies on particular pathways to remedy specific types of damage to DNA. The range of insults to DNA includes small, modest changes in structure including mismatched bases and simple methylation events to oxidized bases, intra- and interstrand DNA crosslinks, DNA double strand breaks and protein-DNA adducts. Pathways required for the repair of these lesions include mismatch repair, base excision repair, nucleotide excision repair, and the homology directed repair/Fanconi anemia pathway. Each of these pathways contributes to genetic stability, and mutations in genes encoding proteins involved in these pathways have been demonstrated to promote genetic instability and cancer. In fact, it has been suggested that all cancers display defects in DNA repair. It has also been demonstrated that the ability of cancer cells to repair therapeutically induced DNA damage impacts therapeutic efficacy. This has led to targeting DNA repair pathways and proteins to develop anti-cancer agents that will increase sensitivity to traditional chemotherapeutics. While initial studies languished and were plagued by a lack of specificity and a defined mechanism of action, more recent approaches to exploit synthetic lethal interaction and develop high affinity chemical inhibitors have proven considerably more effective. In this review we will highlight recent advances and discuss previous failures in targeting DNA repair to pave the way for future DNA repair targeted agents and their use in cancer therapy

Magnetic state of plutonium ion in metallic Pu and its compounds

By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in \delta and \alpha phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For metallic plutonium in both phases in agreement with experiment a nonmagnetic ground state was found with Pu ions in f^6 configuration with zero values of spin, orbital, and total moments. This result is determined by a strong spin-orbit coupling in 5f shell that gives in LDA calculation a pronounced splitting of 5f states on f^{5/2} and f^{7/2} subbands. A Fermi level is in a pseudogap between them, so that f^{5/2} subshell is already nearly completely filled with six electrons before Coulomb correlation effects were taken into account. The competition between spin-orbit coupling and exchange (Hund) interaction (favoring magnetic ground state) in 5f shell is so delicately balanced, that a small increase (less than 15%) of exchange interaction parameter value from J_H=0.48eV obtained in constrain LDA calculation would result in a magnetic ground state with nonzero spin and orbital moment values. For Pu compounds investigated in the present work, predominantly f^6 configuration with nonzero magnetic moments was found in PuCoGa5, PuSi2, and PuTe, while PuN, PuRh2, and PuSb have f^5 configuration with sizeable magnetic moment values. Whereas pure jj coupling scheme was found to be valid for metallic plutonium, intermediate coupling scheme is needed to describe 5f shell in Pu compounds. The results of our calculations show that both spin-orbit coupling and exchange interaction terms in the Hamiltonian must be treated in a general matrix form for Pu and its compounds.Comment: 20 pages, LaTeX; changed discussion on reference pape

Discontinuous transitions in double exchange materials

It is shown that the double exchange Hamiltonian, with weak antiferromagnetic interactions, has a rich variety of first order transitions between phases with different electronic densities and/or magnetizations. For band fillings in the range $0.3 \le x \le 0.5$, and at finite temperatures, a discontinuous transition between phases with similar electronic densities but different magnetizations takes place. This sharp transition, which is not suppressed by electrostatic effects, and survives in the presence of an applied field, is consistent with the phenomenology of the doped manganites near the transition temperature.Comment: three more variational ansatzs considere

Propellant Charring in Pulsed Plasma Thrusters

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/76437/1/AIAA-2471-899.pd

Point-charge electrostatics in disordered alloys

A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first coordination shell. Point charges extracted from recent large supercell (256-432 atom) local density approximation (LDA) calculations of Cu-Zn random alloys now enable an assessment of the physical validity and accuracy of the simple model. We find that this model accurately describes (i) the trends in q_i vs. N_i^(1), particularly for fcc alloys, (ii) the magnitudes of total electrostatic energies in random alloys, (iii) the relationships between constant-occupation-averaged charges and Coulomb shifts (i.e., the average over all sites occupied by either $A$ or $B$ atoms) in the random alloy, and (iv) the linear relation between the site charge q_i and the constant- charge-averaged Coulomb shift (i.e., the average over all sites with the same charge) for fcc alloys. However, for bcc alloys the fluctuations predicted by the model in the q_i vs. V_i relation exceed those found in the LDA supercell calculations. We find that (a) the fluctuations present in the model have a vanishing contribution to the electrostatic energy. (b) Generalizing the model to include a dependence of the charge on the atoms in the first three (two) shells in bcc (fcc) - rather than the first shell only - removes the fluctuations, in complete agreement with the LDA data. We also demonstrate an efficient way to extract charge transfer parameters of the generalized model from LDA calculations on small unit cells.Comment: 15 pages, ReVTeX galley format, 7 eps figures embedded using psfig, to be published in Phys. Rev.

Optimization Issues for a Micropulsed Plasma Thruster

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/76083/1/AIAA-13954-648.pd

Screened Coulomb interactions in metallic alloys: II Screening beyond the single-site and atomic sphere approximations

A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic sphere approximation: It needs to be corrected at least for the multipole moment interactions in the Madelung part of the one-electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless a simple parameterization of the screened Coulomb interactions for the ordinary single-site methods, including the generalized perturbation method, is still possible. We obtained such a parameterization for bulk and surface NiPt alloys, which allows one to obtain quantitatively accurate effective interactions in this system.Comment: 24 pages, 2 figure