A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties
Half-Heusler alloys are an exciting class of thermoelectric materials that have shown great improvements in the thermoelectric figure of merit, ZT, during the past 15 years. Many of the key discoveries in half-Heusler alloys have been brought forth by fundamental understandings gained from first-pri...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2016-06-01
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| Series: | Journal of Materiomics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352847816300284 |
| _version_ | 1797710153159540736 |
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| author | Alexander Page P.F.P. Poudeu Ctirad Uher |
| author_facet | Alexander Page P.F.P. Poudeu Ctirad Uher |
| author_sort | Alexander Page |
| collection | DOAJ |
| description | Half-Heusler alloys are an exciting class of thermoelectric materials that have shown great improvements in the thermoelectric figure of merit, ZT, during the past 15 years. Many of the key discoveries in half-Heusler alloys have been brought forth by fundamental understandings gained from first-principles investigations. Several methods in particular have recently been used to great effect. Density functional theory provides a framework in which band structure predictions, phase diagrams enabled by cluster expansion methods, and the phase stability of unknown compounds can be calculated. Recent theoretical work, which has led to significant discoveries, has proven half-Heusler alloys to be a versatile and promising class of thermoelectric materials. |
| first_indexed | 2024-03-12T06:47:02Z |
| format | Article |
| id | doaj.art-42151a2d06b041a7a3fed75521b7a281 |
| institution | Directory Open Access Journal |
| issn | 2352-8478 |
| language | English |
| last_indexed | 2024-03-12T06:47:02Z |
| publishDate | 2016-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materiomics |
| spelling | doaj.art-42151a2d06b041a7a3fed75521b7a2812023-09-03T00:29:52ZengElsevierJournal of Materiomics2352-84782016-06-012210411310.1016/j.jmat.2016.04.006A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material propertiesAlexander Page0P.F.P. Poudeu1Ctirad Uher2Department of Physics, University of Michigan, Ann Arbor MI 48109, USADepartment of Materials Science and Engineering, University of Michigan, Ann Arbor MI 48109, USADepartment of Physics, University of Michigan, Ann Arbor MI 48109, USAHalf-Heusler alloys are an exciting class of thermoelectric materials that have shown great improvements in the thermoelectric figure of merit, ZT, during the past 15 years. Many of the key discoveries in half-Heusler alloys have been brought forth by fundamental understandings gained from first-principles investigations. Several methods in particular have recently been used to great effect. Density functional theory provides a framework in which band structure predictions, phase diagrams enabled by cluster expansion methods, and the phase stability of unknown compounds can be calculated. Recent theoretical work, which has led to significant discoveries, has proven half-Heusler alloys to be a versatile and promising class of thermoelectric materials.http://www.sciencedirect.com/science/article/pii/S2352847816300284ThermoelectricHalf-HeuslerDensity functional theoryPhase diagram |
| spellingShingle | Alexander Page P.F.P. Poudeu Ctirad Uher A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties Journal of Materiomics Thermoelectric Half-Heusler Density functional theory Phase diagram |
| title | A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties |
| title_full | A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties |
| title_fullStr | A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties |
| title_full_unstemmed | A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties |
| title_short | A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties |
| title_sort | first principles approach to half heusler thermoelectrics accelerated prediction and understanding of material properties |
| topic | Thermoelectric Half-Heusler Density functional theory Phase diagram |
| url | http://www.sciencedirect.com/science/article/pii/S2352847816300284 |
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