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100   $a20171117d2017      u|         0
101 0 $aeng
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181   $ctxt$2rdacontent
182   $cc$2rdamedia
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200 10$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   $aDynamical systems
606   $aPhase transitions (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$aDynamical systems.
615  0$aPhase transitions (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