On the miscibility gap in tungsten-based alloys
In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and conf...
Ausführliche Beschreibung
Autor*in: |
Kądzielawa, Andrzej Piotr [verfasserIn] Legut, Dominik [verfasserIn] |
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Format: |
E-Artikel |
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Sprache: |
Englisch |
Erschienen: |
2023 |
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Schlagwörter: |
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Übergeordnetes Werk: |
Enthalten in: International journal of refractory metals & hard materials - Amsterdam [u.a.] : Elsevier Science, 1995, 115 |
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Übergeordnetes Werk: |
volume:115 |
DOI / URN: |
10.1016/j.ijrmhm.2023.106272 |
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Katalog-ID: |
ELV060832762 |
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520 | |a In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. | ||
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10.1016/j.ijrmhm.2023.106272 doi (DE-627)ELV060832762 (ELSEVIER)S0263-4368(23)00172-5 DE-627 ger DE-627 rda eng 670 VZ 51.60 bkl 51.45 bkl Kądzielawa, Andrzej Piotr verfasserin aut On the miscibility gap in tungsten-based alloys 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. Tungsten-chromium system Alloy Ab-initio Miscibility gap Solid solution Special quasirandom structures Legut, Dominik verfasserin aut Enthalten in International journal of refractory metals & hard materials Amsterdam [u.a.] : Elsevier Science, 1995 115 Online-Ressource (DE-627)320526348 (DE-600)2015219-X (DE-576)120883600 0263-4368 nnns volume:115 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.60 Keramische Werkstoffe Hartstoffe Werkstoffkunde VZ 51.45 Werkstoffe mit besonderen Eigenschaften VZ AR 115 |
spelling |
10.1016/j.ijrmhm.2023.106272 doi (DE-627)ELV060832762 (ELSEVIER)S0263-4368(23)00172-5 DE-627 ger DE-627 rda eng 670 VZ 51.60 bkl 51.45 bkl Kądzielawa, Andrzej Piotr verfasserin aut On the miscibility gap in tungsten-based alloys 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. Tungsten-chromium system Alloy Ab-initio Miscibility gap Solid solution Special quasirandom structures Legut, Dominik verfasserin aut Enthalten in International journal of refractory metals & hard materials Amsterdam [u.a.] : Elsevier Science, 1995 115 Online-Ressource (DE-627)320526348 (DE-600)2015219-X (DE-576)120883600 0263-4368 nnns volume:115 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.60 Keramische Werkstoffe Hartstoffe Werkstoffkunde VZ 51.45 Werkstoffe mit besonderen Eigenschaften VZ AR 115 |
allfields_unstemmed |
10.1016/j.ijrmhm.2023.106272 doi (DE-627)ELV060832762 (ELSEVIER)S0263-4368(23)00172-5 DE-627 ger DE-627 rda eng 670 VZ 51.60 bkl 51.45 bkl Kądzielawa, Andrzej Piotr verfasserin aut On the miscibility gap in tungsten-based alloys 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. Tungsten-chromium system Alloy Ab-initio Miscibility gap Solid solution Special quasirandom structures Legut, Dominik verfasserin aut Enthalten in International journal of refractory metals & hard materials Amsterdam [u.a.] : Elsevier Science, 1995 115 Online-Ressource (DE-627)320526348 (DE-600)2015219-X (DE-576)120883600 0263-4368 nnns volume:115 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.60 Keramische Werkstoffe Hartstoffe Werkstoffkunde VZ 51.45 Werkstoffe mit besonderen Eigenschaften VZ AR 115 |
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10.1016/j.ijrmhm.2023.106272 doi (DE-627)ELV060832762 (ELSEVIER)S0263-4368(23)00172-5 DE-627 ger DE-627 rda eng 670 VZ 51.60 bkl 51.45 bkl Kądzielawa, Andrzej Piotr verfasserin aut On the miscibility gap in tungsten-based alloys 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. Tungsten-chromium system Alloy Ab-initio Miscibility gap Solid solution Special quasirandom structures Legut, Dominik verfasserin aut Enthalten in International journal of refractory metals & hard materials Amsterdam [u.a.] : Elsevier Science, 1995 115 Online-Ressource (DE-627)320526348 (DE-600)2015219-X (DE-576)120883600 0263-4368 nnns volume:115 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.60 Keramische Werkstoffe Hartstoffe Werkstoffkunde VZ 51.45 Werkstoffe mit besonderen Eigenschaften VZ AR 115 |
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On the miscibility gap in tungsten-based alloys |
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On the miscibility gap in tungsten-based alloys |
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Kądzielawa, Andrzej Piotr |
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International journal of refractory metals & hard materials |
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Kądzielawa, Andrzej Piotr Legut, Dominik |
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Kądzielawa, Andrzej Piotr |
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10.1016/j.ijrmhm.2023.106272 |
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on the miscibility gap in tungsten-based alloys |
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On the miscibility gap in tungsten-based alloys |
abstract |
In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. |
abstractGer |
In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. |
abstract_unstemmed |
In this work we establish an approach to model miscibility gaps of alloys using statistical physics, lattice dynamics from first-principles calculations. We carefully calculate the entropy to include all processes introducing disorder to the system, i.e., combining the electronic, phononic, and configuration entropies. Furthermore we present our algorithm for generating Special Quasirandom Structures (SQS). We model the miscibility gap in tungsten - chromium and tungsten - molybdenum systems, obtaining the agreement with the experimental data. Furthermore, we propose an enhancement for the tungsten-chromium W70Cr30 alloy with tantalum and hafnium, leading to the modified stabilization temperatures T S , where the solid solution is miscible. |
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On the miscibility gap in tungsten-based alloys |
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