Matches in SemOpenAlex for { <https://semopenalex.org/work/W91102854> ?p ?o ?g. }
Showing items 1 to 75 of
75
with 100 items per page.
- W91102854 abstract "In recent years it has become possible to calculate the structural and thermodynamic properties of materials from first principles. The words first principles'' refer to the fact that there are no adjustable parameters in these theories. The calculator need only specify the atomic constituents -- the rest is handled by the computer. In this sense the calculations are unbiased'' and can be used to search for new materials with interesting new properties. The search for new alloys by traditional techniques (based largely on trial and error) has become much too costly. Being both accurate and cheaper, guidance from computational and analytical theory is needed to narrow the search. In addition, it is important to extend these calculations to nonzero temperature --including the liquid phase. First principles calculations are nearly all based on the local density approximation (LDA). This is a technique for solving the quantum mechanical motion of the electrons in solids. It resembles the Hartree Fock approximation in the sense that a single particle Schrodinger equation must be solved and the resulting wave functions used to construct the electronic charge density. As an example of this method, we discuss platinum-titanium alloys. 10 refs., 2 figs." @default.
- W91102854 created "2016-06-24" @default.
- W91102854 creator A5008494419 @default.
- W91102854 creator A5029352720 @default.
- W91102854 creator A5030624803 @default.
- W91102854 creator A5082559298 @default.
- W91102854 creator A5061893022 @default.
- W91102854 date "1991-01-01" @default.
- W91102854 modified "2023-09-26" @default.
- W91102854 title "First principles simulations of metallic alloys and liquids" @default.
- W91102854 hasPublicationYear "1991" @default.
- W91102854 type Work @default.
- W91102854 sameAs 91102854 @default.
- W91102854 citedByCount "0" @default.
- W91102854 crossrefType "journal-article" @default.
- W91102854 hasAuthorship W91102854A5008494419 @default.
- W91102854 hasAuthorship W91102854A5029352720 @default.
- W91102854 hasAuthorship W91102854A5030624803 @default.
- W91102854 hasAuthorship W91102854A5061893022 @default.
- W91102854 hasAuthorship W91102854A5082559298 @default.
- W91102854 hasConcept C104114177 @default.
- W91102854 hasConcept C111919701 @default.
- W91102854 hasConcept C113603373 @default.
- W91102854 hasConcept C121332964 @default.
- W91102854 hasConcept C121864883 @default.
- W91102854 hasConcept C14037181 @default.
- W91102854 hasConcept C152365726 @default.
- W91102854 hasConcept C2776836400 @default.
- W91102854 hasConcept C33332235 @default.
- W91102854 hasConcept C41008148 @default.
- W91102854 hasConcept C62520636 @default.
- W91102854 hasConcept C63036615 @default.
- W91102854 hasConcept C74650414 @default.
- W91102854 hasConcept C84114770 @default.
- W91102854 hasConceptScore W91102854C104114177 @default.
- W91102854 hasConceptScore W91102854C111919701 @default.
- W91102854 hasConceptScore W91102854C113603373 @default.
- W91102854 hasConceptScore W91102854C121332964 @default.
- W91102854 hasConceptScore W91102854C121864883 @default.
- W91102854 hasConceptScore W91102854C14037181 @default.
- W91102854 hasConceptScore W91102854C152365726 @default.
- W91102854 hasConceptScore W91102854C2776836400 @default.
- W91102854 hasConceptScore W91102854C33332235 @default.
- W91102854 hasConceptScore W91102854C41008148 @default.
- W91102854 hasConceptScore W91102854C62520636 @default.
- W91102854 hasConceptScore W91102854C63036615 @default.
- W91102854 hasConceptScore W91102854C74650414 @default.
- W91102854 hasConceptScore W91102854C84114770 @default.
- W91102854 hasLocation W911028541 @default.
- W91102854 hasOpenAccess W91102854 @default.
- W91102854 hasPrimaryLocation W911028541 @default.
- W91102854 hasRelatedWork W1606590383 @default.
- W91102854 hasRelatedWork W1812793428 @default.
- W91102854 hasRelatedWork W1965474031 @default.
- W91102854 hasRelatedWork W1997952569 @default.
- W91102854 hasRelatedWork W1998923482 @default.
- W91102854 hasRelatedWork W2000304056 @default.
- W91102854 hasRelatedWork W2012920859 @default.
- W91102854 hasRelatedWork W2046736467 @default.
- W91102854 hasRelatedWork W2058871454 @default.
- W91102854 hasRelatedWork W2076124319 @default.
- W91102854 hasRelatedWork W2088380112 @default.
- W91102854 hasRelatedWork W2090035161 @default.
- W91102854 hasRelatedWork W2091147751 @default.
- W91102854 hasRelatedWork W2165177963 @default.
- W91102854 hasRelatedWork W2207913617 @default.
- W91102854 hasRelatedWork W2269095176 @default.
- W91102854 hasRelatedWork W2271501831 @default.
- W91102854 hasRelatedWork W2313687399 @default.
- W91102854 hasRelatedWork W2374583677 @default.
- W91102854 hasRelatedWork W2619779064 @default.
- W91102854 isParatext "false" @default.
- W91102854 isRetracted "false" @default.
- W91102854 magId "91102854" @default.
- W91102854 workType "article" @default.