Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn)
In this work, The mechanical properties, band structure, density of states and thermodynamic properties (at a temperature of 0–1200 K and a pressure of 0–40 GPa) of the Ti–X (X = Fe, Co, Zn) alloy are calculated by first-principles calculations based on density functional theory (DFT). The results s...
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| Veröffentlicht in: | The European physical journal. B, Condensed matter physics Condensed matter physics, 2021-12, Vol.94 (12), Article 246 |
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| container_title | The European physical journal. B, Condensed matter physics |
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| creator | Cao, Yong Luo, Penghui Xu, Yang Zhou, Shenggang |
| description | In this work, The mechanical properties, band structure, density of states and thermodynamic properties (at a temperature of 0–1200 K and a pressure of 0–40 GPa) of the Ti–X (X = Fe, Co, Zn) alloy are calculated by first-principles calculations based on density functional theory (DFT). The results show that the Ti–X (X = Fe, Co, Zn) alloy has mechanical stability and plasticity, and elasticity is anisotropic. By analyzing elastic anisotropy index (
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Graphic abstract |
| doi_str_mv | 10.1140/epjb/s10051-021-00240-6 |
| format | Article |
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A
U
,
A
shera
,
A
comp
,
A
1
,
A
2
,
A
3
), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic.
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A
U
,
A
shera
,
A
comp
,
A
1
,
A
2
,
A
3
), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic.
Graphic abstract</description><subject>Acoustic velocity</subject><subject>Alloys</subject><subject>Anisotropy</subject><subject>Cobalt</subject><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Density functional theory</subject><subject>Density functionals</subject><subject>Density of states</subject><subject>Elastic analysis</subject><subject>Elastic anisotropy</subject><subject>Elasticity</subject><subject>First principles</subject><subject>Fluid- and Aerodynamics</subject><subject>Iron</subject><subject>Mathematical analysis</subject><subject>Mechanical properties</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Regular Article - Solid State and Materials</subject><subject>Solid State Physics</subject><subject>Specific gravity</subject><subject>Stability analysis</subject><subject>Thermodynamic properties</subject><subject>Thermodynamics</subject><subject>Titanium</subject><subject>Zinc</subject><issn>1434-6028</issn><issn>1434-6036</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFkd9qFDEUh4MoWFefwYA3Fnba_JvM7IUXZbG1UBB0heJNyEzObLPsJmOShe6N-A6-YZ_Es44ovZIQEpLvS87hR8hrzs44V-wcxk13njljNa-YwMmEYpV-Qk64kqrSTOqnf_eifU5e5LxhjHHN1Qn5vrqDmKD43m7pmMD5vvgYaByoDT7HkuLoe-oDha3NiPlymFMHIePmSOViC2SEHS13kHbRHYLdoTKiCal4vERs5R9-_Lylb2_pO3oJc7qMc_o1nL4kzwa7zfDqzzojXy7fr5YfqpuPV9fLi5uqV6wpVecaOYC1btGJRd9LrjVA3Wk51AIa2ahWqM4O3DltG9kp0fYKFlLUgjFp207OyJvpXazq2x5yMZu4TwG_NEJzobiqeYPU2USt7RaMDwO2b3scDrCjGGDweH6h20YrtcCnZ-T0kYBMgfuytvuczfXnT4_ZZmL7FHNOMJgx-Z1NB8OZOSZpjkmaKUmDSZrfSRqNZjuZGY2whvSv-P-pvwCMDKTG</recordid><startdate>20211201</startdate><enddate>20211201</enddate><creator>Cao, Yong</creator><creator>Luo, Penghui</creator><creator>Xu, Yang</creator><creator>Zhou, Shenggang</creator><general>Springer Berlin Heidelberg</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope></search><sort><creationdate>20211201</creationdate><title>Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn)</title><author>Cao, Yong ; Luo, Penghui ; Xu, Yang ; Zhou, Shenggang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c407t-bd73feaad9b29cc3166ee5b63f52e7374824baf1dd6a73b428c4e93252003a8b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Acoustic velocity</topic><topic>Alloys</topic><topic>Anisotropy</topic><topic>Cobalt</topic><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Density functional theory</topic><topic>Density functionals</topic><topic>Density of states</topic><topic>Elastic analysis</topic><topic>Elastic anisotropy</topic><topic>Elasticity</topic><topic>First principles</topic><topic>Fluid- and Aerodynamics</topic><topic>Iron</topic><topic>Mathematical analysis</topic><topic>Mechanical properties</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Regular Article - Solid State and Materials</topic><topic>Solid State Physics</topic><topic>Specific gravity</topic><topic>Stability analysis</topic><topic>Thermodynamic properties</topic><topic>Thermodynamics</topic><topic>Titanium</topic><topic>Zinc</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Cao, Yong</creatorcontrib><creatorcontrib>Luo, Penghui</creatorcontrib><creatorcontrib>Xu, Yang</creatorcontrib><creatorcontrib>Zhou, Shenggang</creatorcontrib><collection>CrossRef</collection><collection>Gale In Context: Science</collection><jtitle>The European physical journal. B, Condensed matter physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Cao, Yong</au><au>Luo, Penghui</au><au>Xu, Yang</au><au>Zhou, Shenggang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn)</atitle><jtitle>The European physical journal. B, Condensed matter physics</jtitle><stitle>Eur. Phys. J. B</stitle><date>2021-12-01</date><risdate>2021</risdate><volume>94</volume><issue>12</issue><artnum>246</artnum><issn>1434-6028</issn><eissn>1434-6036</eissn><abstract>In this work, The mechanical properties, band structure, density of states and thermodynamic properties (at a temperature of 0–1200 K and a pressure of 0–40 GPa) of the Ti–X (X = Fe, Co, Zn) alloy are calculated by first-principles calculations based on density functional theory (DFT). The results show that the Ti–X (X = Fe, Co, Zn) alloy has mechanical stability and plasticity, and elasticity is anisotropic. By analyzing elastic anisotropy index (
A
U
,
A
shera
,
A
comp
,
A
1
,
A
2
,
A
3
), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic.
Graphic abstract</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjb/s10051-021-00240-6</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1434-6028 |
| ispartof | The European physical journal. B, Condensed matter physics, 2021-12, Vol.94 (12), Article 246 |
| issn | 1434-6028 1434-6036 |
| language | eng |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Acoustic velocity Alloys Anisotropy Cobalt Complex Systems Condensed Matter Physics Density functional theory Density functionals Density of states Elastic analysis Elastic anisotropy Elasticity First principles Fluid- and Aerodynamics Iron Mathematical analysis Mechanical properties Physics Physics and Astronomy Regular Article - Solid State and Materials Solid State Physics Specific gravity Stability analysis Thermodynamic properties Thermodynamics Titanium Zinc |
| title | Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn) |
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