From b41d9411a7d8257017bdd46cf709c0d8edc598e3 Mon Sep 17 00:00:00 2001 From: Nikhil Prabhu Date: Mon, 13 Dec 2021 16:30:46 +0100 Subject: [PATCH 1/5] Temperature-dependent Elastic Constants for Silver --- .../phase/mechanical/elastic/Hooke_Ag.yaml | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100644 examples/config/phase/mechanical/elastic/Hooke_Ag.yaml diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml new file mode 100644 index 000000000..e968b567e --- /dev/null +++ b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml @@ -0,0 +1,18 @@ +type: Hooke +references: + - Neighbours, J. R. & Alers, G. A. + Phys. Rev., American Physical Society, 1958, 111, 707-712 + https://journals.aps.org/pr/abstract/10.1103/PhysRev.111.707 + - Chang, Y. A. & Himmel, L. + Journal of Applied Physics, American Institute of Physics, 1966, 37, 3567-3572 + https://aip.scitation.org/doi/10.1063/1.1708903 +T_ref: 300 +C_11: 122.9e+9 +C_11, T: -313.5e+5 +C_11, T^2: -107.3e+2 +C_12: 915.5e+8 +C_12, T: -164.1e+5 +C_12, T^2: -681.6e+1 +C_44: 426.3e+8 +C_44, T: -180.5e+5 +C_44, T^2: -353.8e+1 From e330348c984dca7f409d14cd37a32e89369acdb8 Mon Sep 17 00:00:00 2001 From: Nikhil Prabhu Date: Mon, 13 Dec 2021 16:38:31 +0100 Subject: [PATCH 2/5] Temperature-dependent Elastic Constants for Aluminum --- .../phase/mechanical/elastic/Hooke_Al.yaml | 22 ++++++++++++++----- 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml index 6007f7695..fe2702c79 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml @@ -1,8 +1,18 @@ type: Hooke references: - - J. Vallin et al., - Journal of Applied Physics 35(6):1825-1826, 1964, - https://doi.org/10.1063/1.1713749 -C_11: 107.3e+9 -C_12: 60.8e+9 -C_44: 28.3e+9 + - Kamm, G. N. & Alers, G. A. + Journal of Applied Physics, American Institute of Physics, 1964, 35, 327-330 + https://doi.org/10.1063/1.1713309 + - Gerlich, D. & Fisher, E. S. + Journal of Physics and Chemistry of Solids, 1969, 30, 1197-1205 + https://doi.org/10.1016/0022-3697(69)90377-1 +T_ref: 300 +C_11: 106.1e+9 +C_11, T: -359.3e+5 +C_11, T^2: -152.7e+2 +C_12: 578.3e+8 +C_12, T: -781.6e+4 +C_12, T^2: -551.3e+1 +C_44: 243.1e+8 +C_44, T: -142.9e+5 +C_44, T^2: -404.6e+1 From d3a8b3d3d1922e917a54ce98425b13ca7381c427 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 13 Dec 2021 16:46:01 +0100 Subject: [PATCH 3/5] polishing --- .../phase/mechanical/elastic/Hooke_Al.yaml | 28 +++++++++++-------- 1 file changed, 16 insertions(+), 12 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml index fe2702c79..f4c266d54 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Al.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Al.yaml @@ -1,18 +1,22 @@ type: Hooke references: - - Kamm, G. N. & Alers, G. A. - Journal of Applied Physics, American Institute of Physics, 1964, 35, 327-330 + - G.N. Kamm and G.A. Alers, + Journal of Applied Physics 35:327-330, 1964, https://doi.org/10.1063/1.1713309 - - Gerlich, D. & Fisher, E. S. - Journal of Physics and Chemistry of Solids, 1969, 30, 1197-1205 + - D. Gerlich and E.S. Fisher, + Journal of Physics and Chemistry of Solids 30:1197-1205, 1969 https://doi.org/10.1016/0022-3697(69)90377-1 + T_ref: 300 + C_11: 106.1e+9 -C_11, T: -359.3e+5 -C_11, T^2: -152.7e+2 -C_12: 578.3e+8 -C_12, T: -781.6e+4 -C_12, T^2: -551.3e+1 -C_44: 243.1e+8 -C_44, T: -142.9e+5 -C_44, T^2: -404.6e+1 +C_11,T: -359.3e+5 +C_11,T^2: -152.7e+2 + +C_12: 57.83e+9 +C_12,T: -781.6e+4 +C_12,T^2: -551.3e+1 + +C_44: 24.31e+9 +C_44,T: -142.9e+5 +C_44,T^2: -404.6e+1 From fd3e8532ee0379d6d4e72f400cc07ef0c3553a66 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 13 Dec 2021 16:50:47 +0100 Subject: [PATCH 4/5] polishing --- .../phase/mechanical/elastic/Hooke_Ag.yaml | 32 +++++++++++-------- 1 file changed, 18 insertions(+), 14 deletions(-) diff --git a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml index e968b567e..9485a4bb2 100644 --- a/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml +++ b/examples/config/phase/mechanical/elastic/Hooke_Ag.yaml @@ -1,18 +1,22 @@ type: Hooke references: - - Neighbours, J. R. & Alers, G. A. - Phys. Rev., American Physical Society, 1958, 111, 707-712 - https://journals.aps.org/pr/abstract/10.1103/PhysRev.111.707 - - Chang, Y. A. & Himmel, L. - Journal of Applied Physics, American Institute of Physics, 1966, 37, 3567-3572 - https://aip.scitation.org/doi/10.1063/1.1708903 + - J.R. Neighbours and G.A. Alers, + Physical Review 111:707-712, 1958, + https://doi.org/10.1103/PhysRev.111.707 + - Y.A. Chang and L. Himmel, + Journal of Applied Physics 37:3567-3572, 1966, + https://doi.org/10.1063/1.1708903 + T_ref: 300 + C_11: 122.9e+9 -C_11, T: -313.5e+5 -C_11, T^2: -107.3e+2 -C_12: 915.5e+8 -C_12, T: -164.1e+5 -C_12, T^2: -681.6e+1 -C_44: 426.3e+8 -C_44, T: -180.5e+5 -C_44, T^2: -353.8e+1 +C_11,T: -313.5e+5 +C_11,T^2: -107.3e+2 + +C_12: 91.55e+9 +C_12,T: -164.1e+5 +C_12,T^2: -681.6e+1 + +C_44: 42.63e+9 +C_44,T: -180.5e+5 +C_44,T^2: -353.8e+1 From 9c79c29288a4e49aa85535909e8dd7249e374823 Mon Sep 17 00:00:00 2001 From: Nikhil Prabhu Date: Tue, 14 Dec 2021 18:10:11 +0100 Subject: [PATCH 5/5] Lattice, density and reference --- PRIVATE | 2 +- examples/config/phase/Ag.yaml | 4 ++++ 2 files changed, 5 insertions(+), 1 deletion(-) create mode 100644 examples/config/phase/Ag.yaml diff --git a/PRIVATE b/PRIVATE index e6e1f93a3..2ad27552c 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit e6e1f93a36d63348359a81d7c373083a39977694 +Subproject commit 2ad27552c43316735b6ef425737fe3c8a5231598 diff --git a/examples/config/phase/Ag.yaml b/examples/config/phase/Ag.yaml new file mode 100644 index 000000000..ebcd21082 --- /dev/null +++ b/examples/config/phase/Ag.yaml @@ -0,0 +1,4 @@ +references: + - https://en.wikipedia.org/wiki/Silver +lattice: cF +rho: 10490.0