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XVII 907 $a.b13411962$b02-04-14$c15-06-06 912 $a991001691329707536 945 $aLE027 364.15 BAL01.01$g1$i2027000153459$lle027$o-$pE18.00$q-$rl$s- $t0$u0$v0$w0$x0$y.i14252296$z15-06-06 996 $aBande giovanili e vizio nefando$9994683 997 $aUNISALENTO 998 $ale027$b15-06-06$cm$da $e-$fita$git $h0$i0 LEADER 03965nam 22006255 450 001 9910254604203321 005 20200704140425.0 010 $a3-319-66769-6 024 7 $a10.1007/978-3-319-66769-0 035 $a(CKB)4100000001041970 035 $a(DE-He213)978-3-319-66769-0 035 $a(MiAaPQ)EBC5150757 035 $a(PPN)221247130 035 $a(EXLCZ)994100000001041970 100 $a20171117d2017 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aClassical Statistical Mechanics with Nested Sampling /$fby Robert John Nicholas Baldock 205 $a1st ed. 2017. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2017. 215 $a1 online resource (XII, 144 p. 30 illus., 25 illus. in color.) 225 1 $aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5053 311 $a3-319-66768-8 320 $aIncludes bibliographical references at the end of each chapters. 327 $aIntroduction -- A Primer in Probability -- Phase Space Probability Distributions for Various External Conditions -- Relating Probability Density Functions to the Behaviour of Systems -- The Strategy of Nested Sampling -- Nested Sampling for Materials -- Equations of State -- Parallelising Nested Sampling -- Hamiltonian Monte Carlo for the Canonical Distribution -- Hamiltonian Monte Carlo for Nested Sampling -- Conclusion of Thesis and Further Work. 330 $aThis thesis develops a nested sampling algorithm into a black box tool for directly calculating the partition function, and thus the complete phase diagram of a material, from the interatomic potential energy function. It represents a significant step forward in our ability to accurately describe the finite temperature properties of materials. In principle, the macroscopic phases of matter are related to the microscopic interactions of atoms by statistical mechanics and the partition function. In practice, direct calculation of the partition function has proved infeasible for realistic models of atomic interactions, even with modern atomistic simulation methods. The thesis also shows how the output of nested sampling calculations can be processed to calculate the complete PVT (pressure?volume?temperature) equation of state for a material, and applies the nested sampling algorithm to calculate the pressure?temperature phase diagrams of aluminium and a model binary alloy. 410 0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5053 606 $aStatistical physics 606 $aDynamics 606 $aPhase transformations (Statistical physics) 606 $aPhysics 606 $aComplex Systems$3https://scigraph.springernature.com/ontologies/product-market-codes/P33000 606 $aPhase Transitions and Multiphase Systems$3https://scigraph.springernature.com/ontologies/product-market-codes/P25099 606 $aNumerical and Computational Physics, Simulation$3https://scigraph.springernature.com/ontologies/product-market-codes/P19021 606 $aStatistical Physics and Dynamical Systems$3https://scigraph.springernature.com/ontologies/product-market-codes/P19090 615 0$aStatistical physics. 615 0$aDynamics. 615 0$aPhase transformations (Statistical physics) 615 0$aPhysics. 615 14$aComplex Systems. 615 24$aPhase Transitions and Multiphase Systems. 615 24$aNumerical and Computational Physics, Simulation. 615 24$aStatistical Physics and Dynamical Systems. 676 $a530.132 700 $aBaldock$b Robert John Nicholas$4aut$4http://id.loc.gov/vocabulary/relators/aut$0891609 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910254604203321 996 $aClassical Statistical Mechanics with Nested Sampling$91991448 997 $aUNINA